[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

C25H30ClF4N3O4 — CID 123666645

About [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123666645) has the molecular formula C25H30ClF4N3O4 and a molecular weight of 547.98 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

• Compound Name: [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
• PubChem CID: 123666645
• Molecular Formula: C25H30ClF4N3O4
• Molecular Weight: 547.98 g/mol
• Exact Mass: 547.19
• IUPAC Name: [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
• SMILES: CCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C(F)(F)F)CCC3)CC2)C[C@H]1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C25H30ClF4N3O4/c1-2-33(23(36)37)20-14-32(13-17(20)16-4-5-18(26)19(27)12-16)21(34)15-6-10-31(11-7-15)22(35)24(8-3-9-24)25(28,29)30/h4-5,12,15,17,20H,2-3,6-11,13-14H2,1H3,(H,36,37)/t17-,20+/m0/s1
• InChIKey: PAMSIBDRSLTHOZ-FXAWDEMLSA-N
• XLogP: 4.74
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 123666645) is [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

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

The canonical SMILES for [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C(F)(F)F)CCC3)CC2)C[C@H]1c1ccc(Cl)c(F)c1.

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

The InChIKey is PAMSIBDRSLTHOZ-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H30ClF4N3O4/c1-2-33(23(36)37)20-14-32(13-17(20)16-4-5-18(26)19(27)12-16)21(34)15-6-10-31(11-7-15)22(35)24(8-3-9-24)25(28,29)30/h4-5,12,15,17,20H,2-3,6-11,13-14H2,1H3,(H,36,37)/t17-,20+/m0/s1.

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

[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 547.98 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123666645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).