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Chemical ID: 6310035

CN(C(=O)c1cnn2c1nc(cc2C(F)F)c3ccccc3)C45CC6CC(C4)CC(C6)C5

Chemical ID:

6310035

Name [?]:

N-(1-adamantyl)-2-(difluoromethyl)-N-methyl-4-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-7-carboxamide

SMILES [?]:

CN(C(=O)c1cnn2c1nc(cc2C(F)F)c3ccccc3)C45CC6CC(C4)CC(C6)C5

InChi [?]:

InChI=1/C25H26F2N4O/c1-30(25-11-15-7-16(12-25)9-17(8-15)13-25)24(32)19-14-28-31-21(22(26)27)10-20(29-23(19)31)18-5-3-2-4-6-18/h2-6,10,14-17,22H,7-9,11-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,18,22,26,29,31,12,28,24,32,6,27,25,30,17,5,11,13,14,9,3,23,15,16,7,10,2,8,4/E:(3,4)(5,6)(7,8,9)(11,12,13)(15,16,17)(26,27)/rA:32nCNCOCCNNCNCCCCFFCCCCCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s9;d10;s11;s8d12;s13;s14;s14;s11;s17;d18;s19;d20;d17s21;s2;s23;s24;s25;s26;s23s27;s27;s29;s25s30;s23s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆F₂N₄O
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.326
Area:	600.016
Solvation:	-4.67437
Coulombic:	-38.0132

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	436.497
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.13
LogP (Chemaxon):	3.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value