4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one

C25H20F6N6O — CID 175681999

IUPAC4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one
SMILESCc1nc2n3c(c(-c4ccn(C(F)(F)F)c(=O)c4)cc-2/c(=N/[C@H](C)c2cccc(C(F)(F)F)c2)n1)NCC3
InChIInChI=1S/C25H20F6N6O/c1-13(15-4-3-5-17(10-15)24(26,27)28)33-21-19-12-18(16-6-8-37(20(38)11-16)25(29,30)31)22-32-7-9-36(22)23(19)35-14(2)34-21/h3-6,8,10-13,32H,7,9H2,1-2H3/b33-21-/t13-/m1/s1
InChIKeyXISGILCIGVPPPR-GCYCNQDJSA-N
MW534.46 g/mol
LogP5.10
Rot. Bonds3

About 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one

4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one (PubChem CID 175681999) has the molecular formula C25H20F6N6O and a molecular weight of 534.46 g/mol. Its IUPAC name is 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one
PubChem CID175681999
Molecular FormulaC25H20F6N6O
Molecular Weight534.46 g/mol
Exact Mass534.16
IUPAC Name4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one
SMILESCc1nc2n3c(c(-c4ccn(C(F)(F)F)c(=O)c4)cc-2/c(=N/[C@H](C)c2cccc(C(F)(F)F)c2)n1)NCC3
InChIInChI=1S/C25H20F6N6O/c1-13(15-4-3-5-17(10-15)24(26,27)28)33-21-19-12-18(16-6-8-37(20(38)11-16)25(29,30)31)22-32-7-9-36(22)23(19)35-14(2)34-21/h3-6,8,10-13,32H,7,9H2,1-2H3/b33-21-/t13-/m1/s1
InChIKeyXISGILCIGVPPPR-GCYCNQDJSA-N
XLogP5.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one with MolForge

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Related Compounds

US10829487, Example I-97
CID 138750561
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586
US10829487, Example I-98
CID 138750593
US10829487, Example I-82
CID 138750599
US10829487, Example I-110
CID 138750607
US10829487, Example I-41
CID 138750745
US10829487, Example I-39
CID 138750757

Frequently Asked Questions

What is the IUPAC name of 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one (CID 175681999) is 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one is Cc1nc2n3c(c(-c4ccn(C(F)(F)F)c(=O)c4)cc-2/c(=N/[C@H](C)c2cccc(C(F)(F)F)c2)n1)NCC3.
What is the InChIKey of 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one?
The InChIKey is XISGILCIGVPPPR-GCYCNQDJSA-N. The full InChI is InChI=1S/C25H20F6N6O/c1-13(15-4-3-5-17(10-15)24(26,27)28)33-21-19-12-18(16-6-8-37(20(38)11-16)25(29,30)31)22-32-7-9-36(22)23(19)35-14(2)34-21/h3-6,8,10-13,32H,7,9H2,1-2H3/b33-21-/t13-/m1/s1.
What are the key properties of 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one?
4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one has a molecular weight of 534.46 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 175681999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).