[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

C24H25ClF4N4O3 — CID 123614814

About [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 123614814) has the molecular formula C24H25ClF4N4O3 and a molecular weight of 528.93 g/mol. Its IUPAC name is [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
• PubChem CID: 123614814
• Molecular Formula: C24H25ClF4N4O3
• Molecular Weight: 528.93 g/mol
• Exact Mass: 528.16
• IUPAC Name: [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C24H25ClF4N4O3/c1-31(23(35)36)20-13-33(12-17(20)15-2-4-19(26)18(25)10-15)22(34)14-6-8-32(9-7-14)21-5-3-16(11-30-21)24(27,28)29/h2-5,10-11,14,17,20H,6-9,12-13H2,1H3,(H,35,36)/t17-,20+/m0/s1
• InChIKey: DUCLIPVGKKPCOI-FXAWDEMLSA-N
• XLogP: 4.71
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.93
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?

The IUPAC name of [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 123614814) is [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

What is the SMILES notation for [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?

The canonical SMILES for [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1c1ccc(F)c(Cl)c1.

What is the InChIKey of [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?

The InChIKey is DUCLIPVGKKPCOI-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H25ClF4N4O3/c1-31(23(35)36)20-13-33(12-17(20)15-2-4-19(26)18(25)10-15)22(34)14-6-8-32(9-7-14)21-5-3-16(11-30-21)24(27,28)29/h2-5,10-11,14,17,20H,6-9,12-13H2,1H3,(H,35,36)/t17-,20+/m0/s1.

What are the key properties of [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?

[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 528.93 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 123614814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).