N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C47H55Cl2F6N7O4S3 — CID 88540187

About N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 88540187) has the molecular formula C47H55Cl2F6N7O4S3 and a molecular weight of 1063.10 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 88540187
• Molecular Formula: C47H55Cl2F6N7O4S3
• Molecular Weight: 1063.10 g/mol
• Exact Mass: 1061.28
• IUPAC Name: N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)nc3c2CCN(C2CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C47H55Cl2F6N7O4S3/c1-45(2)20-15-31(37(26-45)30-9-11-32(48)12-10-30)27-61-22-17-34(18-23-61)62-24-19-36-40(28-62)57-44(46(50,51)52)58-43(36)59-69(65,66)35-13-14-39(42(25-35)68(63,64)47(53,54)55)56-33(16-21-60(3)4)29-67-41-8-6-5-7-38(41)49/h5-14,25,33-34,56H,15-24,26-29H2,1-4H3,(H,57,58,59)/t33-/m1/s1
• InChIKey: KSTXEKPHQPXFHY-MGBGTMOVSA-N
• XLogP: 10.91
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.10
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 88540187) is N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

What is the SMILES notation for N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The canonical SMILES for N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)nc3c2CCN(C2CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC2)C3)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The InChIKey is KSTXEKPHQPXFHY-MGBGTMOVSA-N. The full InChI is InChI=1S/C47H55Cl2F6N7O4S3/c1-45(2)20-15-31(37(26-45)30-9-11-32(48)12-10-30)27-61-22-17-34(18-23-61)62-24-19-36-40(28-62)57-44(46(50,51)52)58-43(36)59-69(65,66)35-13-14-39(42(25-35)68(63,64)47(53,54)55)56-33(16-21-60(3)4)29-67-41-8-6-5-7-38(41)49/h5-14,25,33-34,56H,15-24,26-29H2,1-4H3,(H,57,58,59)/t33-/m1/s1.

What are the key properties of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 1063.10 g/mol, XLogP of 10.91, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 88540187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).