9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene

C28H24ClF3N4S — CID 19780661

IUPAC9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccc(CCc4ccc(C(F)(F)F)cc4)cc1Cl)=NC2C)CCC3
InChIInChI=1S/C28H24ClF3N4S/c1-15-26-35-34-16(2)36(26)27-24(21-4-3-5-23(21)37-27)25(33-15)20-13-10-18(14-22(20)29)7-6-17-8-11-19(12-9-17)28(30,31)32/h8-15H,3-7H2,1-2H3
InChIKeyPKYHIBOAVPKPPD-UHFFFAOYSA-N
MW541.04 g/mol
LogP7.50
Rot. Bonds4

About 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene

9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene (PubChem CID 19780661) has the molecular formula C28H24ClF3N4S and a molecular weight of 541.04 g/mol. Its IUPAC name is 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene.

Molecular Properties

Compound Name9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
PubChem CID19780661
Molecular FormulaC28H24ClF3N4S
Molecular Weight541.04 g/mol
Exact Mass540.14
IUPAC Name9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccc(CCc4ccc(C(F)(F)F)cc4)cc1Cl)=NC2C)CCC3
InChIInChI=1S/C28H24ClF3N4S/c1-15-26-35-34-16(2)36(26)27-24(21-4-3-5-23(21)37-27)25(33-15)20-13-10-18(14-22(20)29)7-6-17-8-11-19(12-9-17)28(30,31)32/h8-15H,3-7H2,1-2H3
InChIKeyPKYHIBOAVPKPPD-UHFFFAOYSA-N
XLogP7.50
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene with MolForge

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Related Compounds

3,7-dimethyl-9-[4-(2-phenylethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 19780660
(7'S)-9'-(2,6-difluorophenyl)-3',7'-dimethylspiro[1,3-dioxole-2,15'-18-thia-2,4,5,8-tetrazatetracyclo[8.8.0.02,6.011,17]octadeca-1(10),3,5,8,11(17)-pentaene]
CID 171616849
(7R,13S)-9-(2-chlorophenyl)-3,7,13-trimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene;morpholine-4-carbaldehyde
CID 168948813
7-(2-chlorophenyl)-4-iodo-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851914
2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethanol
CID 171071583
[2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone
CID 12971824
9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 18917635
6-[3-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 177266703
6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 177266611
1-[6-[4-[2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethyl]piperidin-1-yl]pyridazin-3-yl]ethanone
CID 171071122
6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 177266688
6-phenyl-5-[4-[1-[[3-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]cyclobutyl]methyl]azetidin-3-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 177266490

Frequently Asked Questions

What is the IUPAC name of 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The IUPAC name of 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene (CID 19780661) is 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene.
What is the SMILES notation for 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The canonical SMILES for 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene is Cc1nnc2n1-c1sc3c(c1C(c1ccc(CCc4ccc(C(F)(F)F)cc4)cc1Cl)=NC2C)CCC3.
What is the InChIKey of 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The InChIKey is PKYHIBOAVPKPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4S/c1-15-26-35-34-16(2)36(26)27-24(21-4-3-5-23(21)37-27)25(33-15)20-13-10-18(14-22(20)29)7-6-17-8-11-19(12-9-17)28(30,31)32/h8-15H,3-7H2,1-2H3.
What are the key properties of 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene has a molecular weight of 541.04 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-chloro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-3,7-dimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene is sourced from PubChem (CID 19780661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).