2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide

C43H45ClF3N7O6S3 — CID 118707282

IUPAC2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1
InChIInChI=1S/C43H45ClF3N7O6S3/c44-34-12-10-31(11-13-34)38-9-5-4-6-32(38)29-53-18-20-54(21-19-53)42-48-27-33(28-49-42)41(55)51-63(58,59)37-14-15-39(40(26-37)62(56,57)43(45,46)47)50-35(16-17-52-22-24-60-25-23-52)30-61-36-7-2-1-3-8-36/h1-15,26-28,35,50H,16-25,29-30H2,(H,51,55)/t35-/m1/s1
InChIKeyLJZUXAFCLNDUEH-PGUFJCEWSA-N
MW944.52 g/mol
LogP6.83
Rot. Bonds16

About 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide

2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide (PubChem CID 118707282) has the molecular formula C43H45ClF3N7O6S3 and a molecular weight of 944.52 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide
PubChem CID118707282
Molecular FormulaC43H45ClF3N7O6S3
Molecular Weight944.52 g/mol
Exact Mass943.22
IUPAC Name2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1
InChIInChI=1S/C43H45ClF3N7O6S3/c44-34-12-10-31(11-13-34)38-9-5-4-6-32(38)29-53-18-20-54(21-19-53)42-48-27-33(28-49-42)41(55)51-63(58,59)37-14-15-39(40(26-37)62(56,57)43(45,46)47)50-35(16-17-52-22-24-60-25-23-52)30-61-36-7-2-1-3-8-36/h1-15,26-28,35,50H,16-25,29-30H2,(H,51,55)/t35-/m1/s1
InChIKeyLJZUXAFCLNDUEH-PGUFJCEWSA-N
XLogP6.83
TPSA154.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.52
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide (CID 118707282) is 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide?
The InChIKey is LJZUXAFCLNDUEH-PGUFJCEWSA-N. The full InChI is InChI=1S/C43H45ClF3N7O6S3/c44-34-12-10-31(11-13-34)38-9-5-4-6-32(38)29-53-18-20-54(21-19-53)42-48-27-33(28-49-42)41(55)51-63(58,59)37-14-15-39(40(26-37)62(56,57)43(45,46)47)50-35(16-17-52-22-24-60-25-23-52)30-61-36-7-2-1-3-8-36/h1-15,26-28,35,50H,16-25,29-30H2,(H,51,55)/t35-/m1/s1.
What are the key properties of 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide?
2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide has a molecular weight of 944.52 g/mol, XLogP of 6.83, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrimidine-5-carboxamide is sourced from PubChem (CID 118707282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).