(9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide

C27H23ClF3N5OS — CID 163298798

IUPAC(9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1[C@@H](c1ccccc1Cl)NC2)C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)C3
InChIInChI=1S/C27H23ClF3N5OS/c1-14-34-35-22-13-32-24(18-4-2-3-5-20(18)28)23-19-10-16(11-21(19)38-26(23)36(14)22)25(37)33-12-15-6-8-17(9-7-15)27(29,30)31/h2-9,16,24,32H,10-13H2,1H3,(H,33,37)/t16-,24+/m0/s1
InChIKeyQNRAZOAJJFFJIN-UPCLLVRISA-N
MW558.03 g/mol
LogP5.53
Rot. Bonds4

About (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide

(9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide (PubChem CID 163298798) has the molecular formula C27H23ClF3N5OS and a molecular weight of 558.03 g/mol. Its IUPAC name is (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide.

Molecular Properties

Compound Name(9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
PubChem CID163298798
Molecular FormulaC27H23ClF3N5OS
Molecular Weight558.03 g/mol
Exact Mass557.13
IUPAC Name(9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1[C@@H](c1ccccc1Cl)NC2)C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)C3
InChIInChI=1S/C27H23ClF3N5OS/c1-14-34-35-22-13-32-24(18-4-2-3-5-20(18)28)23-19-10-16(11-21(19)38-26(23)36(14)22)25(37)33-12-15-6-8-17(9-7-15)27(29,30)31/h2-9,16,24,32H,10-13H2,1H3,(H,33,37)/t16-,24+/m0/s1
InChIKeyQNRAZOAJJFFJIN-UPCLLVRISA-N
XLogP5.53
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.03
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide with MolForge

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Related Compounds

(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 164607717
(9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298941
(5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide
CID 167076588
(13S)-9-(2-chlorophenyl)-3-methyl-N-propylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814184
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
N-[[4-[(2,3-dihydro-1H-indene-2-carbonylamino)methyl]phenyl]methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 155137344
methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
CID 14071270
7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 18917646
1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 53203104
N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027
1-(4-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25402530
(3R)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 81141127

Frequently Asked Questions

What is the IUPAC name of (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The IUPAC name of (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide (CID 163298798) is (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide.
What is the SMILES notation for (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The canonical SMILES for (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide is Cc1nnc2n1-c1sc3c(c1[C@@H](c1ccccc1Cl)NC2)C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)C3.
What is the InChIKey of (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The InChIKey is QNRAZOAJJFFJIN-UPCLLVRISA-N. The full InChI is InChI=1S/C27H23ClF3N5OS/c1-14-34-35-22-13-32-24(18-4-2-3-5-20(18)28)23-19-10-16(11-21(19)38-26(23)36(14)22)25(37)33-12-15-6-8-17(9-7-15)27(29,30)31/h2-9,16,24,32H,10-13H2,1H3,(H,33,37)/t16-,24+/m0/s1.
What are the key properties of (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
(9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide has a molecular weight of 558.03 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide is sourced from PubChem (CID 163298798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).