N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide

C29H36ClF2N3O2 — CID 70896897

About N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide

N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide (PubChem CID 70896897) has the molecular formula C29H36ClF2N3O2 and a molecular weight of 532.08 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
• PubChem CID: 70896897
• Molecular Formula: C29H36ClF2N3O2
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1cc(Cl)ccc1C1CCN(C(=O)C2C[C@H](N(C)C)CC2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C29H36ClF2N3O2/c1-17(33-18(2)36)25-13-20(30)5-7-23(25)19-9-11-35(12-10-19)29(37)27-16-22(34(3)4)15-26(27)24-8-6-21(31)14-28(24)32/h5-8,13-14,17,19,22,26-27H,9-12,15-16H2,1-4H3,(H,33,36)/t17-,22+,26?,27?/m0/s1
• InChIKey: SSZHMRDGJKBEEB-QZILFWJLSA-N
• XLogP: 5.65
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide (CID 70896897) is N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1cc(Cl)ccc1C1CCN(C(=O)C2C[C@H](N(C)C)CC2c2ccc(F)cc2F)CC1.

What is the InChIKey of N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide?

The InChIKey is SSZHMRDGJKBEEB-QZILFWJLSA-N. The full InChI is InChI=1S/C29H36ClF2N3O2/c1-17(33-18(2)36)25-13-20(30)5-7-23(25)19-9-11-35(12-10-19)29(37)27-16-22(34(3)4)15-26(27)24-8-6-21(31)14-28(24)32/h5-8,13-14,17,19,22,26-27H,9-12,15-16H2,1-4H3,(H,33,36)/t17-,22+,26?,27?/m0/s1.

What are the key properties of N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide?

N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide has a molecular weight of 532.08 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 70896897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).