(2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

C30H34ClF4N3O3 — CID 129145828

About (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

(2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 129145828) has the molecular formula C30H34ClF4N3O3 and a molecular weight of 596.07 g/mol. Its IUPAC name is (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• PubChem CID: 129145828
• Molecular Formula: C30H34ClF4N3O3
• Molecular Weight: 596.07 g/mol
• Exact Mass: 595.22
• IUPAC Name: (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• SMILES: O=C(c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)N1CC[C@H](F)C1
• InChI: InChI=1S/C30H34ClF4N3O3/c31-26-18-24(6-7-25(26)27(39)38-17-12-23(32)19-38)36-13-8-20(9-14-36)21-10-15-37(16-11-21)28(40)29(41,30(33,34)35)22-4-2-1-3-5-22/h1-7,18,20-21,23,41H,8-17,19H2/t23-,29+/m0/s1
• InChIKey: WIWOIVBKBFGBCI-MUAVYFROSA-N
• XLogP: 5.43
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.07
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The IUPAC name of (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 129145828) is (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

What is the SMILES notation for (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The canonical SMILES for (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is O=C(c1ccc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)N1CC[C@H](F)C1.

What is the InChIKey of (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The InChIKey is WIWOIVBKBFGBCI-MUAVYFROSA-N. The full InChI is InChI=1S/C30H34ClF4N3O3/c31-26-18-24(6-7-25(26)27(39)38-17-12-23(32)19-38)36-13-8-20(9-14-36)21-10-15-37(16-11-21)28(40)29(41,30(33,34)35)22-4-2-1-3-5-22/h1-7,18,20-21,23,41H,8-17,19H2/t23-,29+/m0/s1.

What are the key properties of (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

(2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 596.07 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 129145828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).