5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide

C48H50ClF3N6O3S2 — CID 135266576

IUPAC5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)c(-c2cccc(N3CCN(C4=CCC(Nc5ccc(NSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)C=C4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C48H50ClF3N6O3S2/c1-32-44(47(59)54-36-11-5-3-6-12-36)45(46(56(32)2)33-16-18-35(49)19-17-33)34-10-9-13-40(30-34)58-28-26-57(27-29-58)39-23-20-37(21-24-39)53-38-22-25-42(55-62-41-14-7-4-8-15-41)43(31-38)63(60,61)48(50,51)52/h4,7-10,13-20,22-25,30-31,36-37,53,55H,3,5-6,11-12,21,26-29H2,1-2H3,(H,54,59)
InChIKeyJAXONUXOTHJQPE-UHFFFAOYSA-N
MW915.55 g/mol
LogP11.24
Rot. Bonds12

About 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide

5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide (PubChem CID 135266576) has the molecular formula C48H50ClF3N6O3S2 and a molecular weight of 915.55 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
PubChem CID135266576
Molecular FormulaC48H50ClF3N6O3S2
Molecular Weight915.55 g/mol
Exact Mass914.30
IUPAC Name5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)c(-c2cccc(N3CCN(C4=CCC(Nc5ccc(NSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)C=C4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C48H50ClF3N6O3S2/c1-32-44(47(59)54-36-11-5-3-6-12-36)45(46(56(32)2)33-16-18-35(49)19-17-33)34-10-9-13-40(30-34)58-28-26-57(27-29-58)39-23-20-37(21-24-39)53-38-22-25-42(55-62-41-14-7-4-8-15-41)43(31-38)63(60,61)48(50,51)52/h4,7-10,13-20,22-25,30-31,36-37,53,55H,3,5-6,11-12,21,26-29H2,1-2H3,(H,54,59)
InChIKeyJAXONUXOTHJQPE-UHFFFAOYSA-N
XLogP11.24
TPSA98.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.55
LogP ≤ 511.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide (CID 135266576) is 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)NC2CCCCC2)c(-c2cccc(N3CCN(C4=CCC(Nc5ccc(NSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)C=C4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?
The InChIKey is JAXONUXOTHJQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50ClF3N6O3S2/c1-32-44(47(59)54-36-11-5-3-6-12-36)45(46(56(32)2)33-16-18-35(49)19-17-33)34-10-9-13-40(30-34)58-28-26-57(27-29-58)39-23-20-37(21-24-39)53-38-22-25-42(55-62-41-14-7-4-8-15-41)43(31-38)63(60,61)48(50,51)52/h4,7-10,13-20,22-25,30-31,36-37,53,55H,3,5-6,11-12,21,26-29H2,1-2H3,(H,54,59).
What are the key properties of 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?
5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide has a molecular weight of 915.55 g/mol, XLogP of 11.24, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-cyclohexyl-1,2-dimethyl-4-[3-[4-[4-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfonyl)anilino]cyclohexa-1,5-dien-1-yl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 135266576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).