3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide

C75H76Cl3F3N14O12S3 — CID 87376549

About 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide

3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 87376549) has the molecular formula C75H76Cl3F3N14O12S3 and a molecular weight of 1625.07 g/mol. Its IUPAC name is 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
• PubChem CID: 87376549
• Molecular Formula: C75H76Cl3F3N14O12S3
• Molecular Weight: 1625.07 g/mol
• Exact Mass: 1622.39
• IUPAC Name: 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
• SMILES: CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCC(F)(F)F)CC2)c(NC(=O)c2cccc(Cl)c2)c1.CS(=O)(=O)c1cnc(N2CCC(CC(=O)Nc3ccc(C#N)cc3)CC2)c(N(C(=O)c2cccc(Cl)c2)c2cc(S(C)(=O)=O)cc(C(N)=O)c2-c2cccnc2C2NCCC(CC(=O)NCc3ccccn3)C2Cl)c1
• InChI: InChI=1S/C53H52Cl2N10O8S2.C22H24ClF3N4O4S/c1-74(70,71)39-26-42(51(57)68)47(41-10-6-19-59-49(41)50-48(55)34(15-20-60-50)25-45(66)61-30-38-9-3-4-18-58-38)43(27-39)65(53(69)35-7-5-8-36(54)24-35)44-28-40(75(2,72)73)31-62-52(44)64-21-16-32(17-22-64)23-46(67)63-37-13-11-33(29-56)12-14-37;1-35(33,34)17-11-18(29-21(32)15-3-2-4-16(23)10-15)20(27-12-17)30-7-5-14(6-8-30)9-19(31)28-13-22(24,25)26/h3-14,18-19,24,26-28,31-32,34,48,50,60H,15-17,20-23,25,30H2,1-2H3,(H2,57,68)(H,61,66)(H,63,67);2-4,10-12,14H,5-9,13H2,1H3,(H,28,31)(H,29,32)
• InChIKey: LFZFEDWZHJZUER-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 376.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1625.07
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The IUPAC name of 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 87376549) is 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCC(F)(F)F)CC2)c(NC(=O)c2cccc(Cl)c2)c1.CS(=O)(=O)c1cnc(N2CCC(CC(=O)Nc3ccc(C#N)cc3)CC2)c(N(C(=O)c2cccc(Cl)c2)c2cc(S(C)(=O)=O)cc(C(N)=O)c2-c2cccnc2C2NCCC(CC(=O)NCc3ccccn3)C2Cl)c1.

What is the InChIKey of 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The InChIKey is LFZFEDWZHJZUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52Cl2N10O8S2.C22H24ClF3N4O4S/c1-74(70,71)39-26-42(51(57)68)47(41-10-6-19-59-49(41)50-48(55)34(15-20-60-50)25-45(66)61-30-38-9-3-4-18-58-38)43(27-39)65(53(69)35-7-5-8-36(54)24-35)44-28-40(75(2,72)73)31-62-52(44)64-21-16-32(17-22-64)23-46(67)63-37-13-11-33(29-56)12-14-37;1-35(33,34)17-11-18(29-21(32)15-3-2-4-16(23)10-15)20(27-12-17)30-7-5-14(6-8-30)9-19(31)28-13-22(24,25)26/h3-14,18-19,24,26-28,31-32,34,48,50,60H,15-17,20-23,25,30H2,1-2H3,(H2,57,68)(H,61,66)(H,63,67);2-4,10-12,14H,5-9,13H2,1H3,(H,28,31)(H,29,32).

What are the key properties of 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 1625.07 g/mol, XLogP of 10.83, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorobenzoyl)-[2-[4-[2-(4-cyanoanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]amino]-2-[2-[3-chloro-4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]-3-pyridinyl]-5-methylsulfonylbenzamide;3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 87376549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).