(7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C23H22F3N3OS — CID 92873560

IUPAC(7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESC[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccccc1C(F)(F)F)CCCC3
InChIInChI=1S/C23H22F3N3OS/c1-14-19-10-6-12-28(19)21-16(15-7-2-5-11-20(15)31-21)13-29(14)22(30)27-18-9-4-3-8-17(18)23(24,25)26/h3-4,6,8-10,12,14H,2,5,7,11,13H2,1H3,(H,27,30)/t14-/m1/s1
InChIKeyOILDLUPXVOCKQU-CQSZACIVSA-N
MW445.51 g/mol
LogP6.55
Rot. Bonds1

About (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873560) has the molecular formula C23H22F3N3OS and a molecular weight of 445.51 g/mol. Its IUPAC name is (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92873560
Molecular FormulaC23H22F3N3OS
Molecular Weight445.51 g/mol
Exact Mass445.14
IUPAC Name(7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESC[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccccc1C(F)(F)F)CCCC3
InChIInChI=1S/C23H22F3N3OS/c1-14-19-10-6-12-28(19)21-16(15-7-2-5-11-20(15)31-21)13-29(14)22(30)27-18-9-4-3-8-17(18)23(24,25)26/h3-4,6,8-10,12,14H,2,5,7,11,13H2,1H3,(H,27,30)/t14-/m1/s1
InChIKeyOILDLUPXVOCKQU-CQSZACIVSA-N
XLogP6.55
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

7-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340750
7-methyl-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340799
7-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340485
(7R)-7-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873395
N-(3,4-dimethylphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340794
N-(2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792436
(7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873552
methyl 3-[[(7S)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 92873581
N-(2-fluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948100
(7R)-N-(3-chloro-4-methylphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873538
ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92873584
(7R)-N-(3-methoxypropyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92891726

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873560) is (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is C[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccccc1C(F)(F)F)CCCC3.
What is the InChIKey of (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is OILDLUPXVOCKQU-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22F3N3OS/c1-14-19-10-6-12-28(19)21-16(15-7-2-5-11-20(15)31-21)13-29(14)22(30)27-18-9-4-3-8-17(18)23(24,25)26/h3-4,6,8-10,12,14H,2,5,7,11,13H2,1H3,(H,27,30)/t14-/m1/s1.
What are the key properties of (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 445.51 g/mol, XLogP of 6.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92873560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).