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

C33H34ClF5N4O3 — CID 163761691

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

(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 163761691) has the molecular formula C33H34ClF5N4O3 and a molecular weight of 665.10 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• PubChem CID: 163761691
• Molecular Formula: C33H34ClF5N4O3
• Molecular Weight: 665.10 g/mol
• Exact Mass: 664.22
• IUPAC Name: (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(C)c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C33H34ClF5N4O3/c1-3-43(32(45)46-25-8-6-24(35)7-9-25)30-19-42(18-26(30)22-4-10-27(34)28(36)16-22)31(44)21-12-14-41(15-13-21)20(2)29-11-5-23(17-40-29)33(37,38)39/h4-11,16-17,20-21,26,30H,3,12-15,18-19H2,1-2H3/t20?,26-,30+/m0/s1
• InChIKey: LYSGDXMYHYBYSG-DKMVHYMPSA-N
• XLogP: 7.32
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.10
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 163761691) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

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

The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(C)c3ccc(C(F)(F)F)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1.

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

The InChIKey is LYSGDXMYHYBYSG-DKMVHYMPSA-N. The full InChI is InChI=1S/C33H34ClF5N4O3/c1-3-43(32(45)46-25-8-6-24(35)7-9-25)30-19-42(18-26(30)22-4-10-27(34)28(36)16-22)31(44)21-12-14-41(15-13-21)20(2)29-11-5-23(17-40-29)33(37,38)39/h4-11,16-17,20-21,26,30H,3,12-15,18-19H2,1-2H3/t20?,26-,30+/m0/s1.

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

(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 665.10 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 163761691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).