N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C44H48ClF3N8O4S2 — CID 51039624

About N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 51039624) has the molecular formula C44H48ClF3N8O4S2 and a molecular weight of 909.50 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 51039624
• Molecular Formula: C44H48ClF3N8O4S2
• Molecular Weight: 909.50 g/mol
• Exact Mass: 908.29
• IUPAC Name: N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)nc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C44H48ClF3N8O4S2/c1-53(2)22-18-33(29-61-35-9-4-3-5-10-35)49-39-17-16-36(26-41(39)56(57)58)62(59,60)52-42-38-21-25-55(28-40(38)50-43(51-42)44(46,47)48)34-19-23-54(24-20-34)27-31-8-6-7-11-37(31)30-12-14-32(45)15-13-30/h3-17,26,33-34,49H,18-25,27-29H2,1-2H3,(H,50,51,52)/t33-/m1/s1
• InChIKey: CAVGCVJHYTXBRI-MGBGTMOVSA-N
• XLogP: 9.07
• TPSA: 136.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.50
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 51039624) is N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

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

The canonical SMILES for N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)nc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1[N+](=O)[O-].

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

The InChIKey is CAVGCVJHYTXBRI-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H48ClF3N8O4S2/c1-53(2)22-18-33(29-61-35-9-4-3-5-10-35)49-39-17-16-36(26-41(39)56(57)58)62(59,60)52-42-38-21-25-55(28-40(38)50-43(51-42)44(46,47)48)34-19-23-54(24-20-34)27-31-8-6-7-11-37(31)30-12-14-32(45)15-13-30/h3-17,26,33-34,49H,18-25,27-29H2,1-2H3,(H,50,51,52)/t33-/m1/s1.

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

N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 909.50 g/mol, XLogP of 9.07, 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)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 51039624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).