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

C30H31ClF2N4O3 — CID 53246273

IUPAC(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C30H31ClF2N4O3/c1-2-37(30(39)40-25-10-8-24(33)9-11-25)27-19-36(18-26(27)20-3-6-23(32)7-4-20)29(38)21-13-15-35(16-14-21)28-12-5-22(31)17-34-28/h3-12,17,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/m0/s1
InChIKeyZOVRJAIIOHNTSD-RRPNLBNLSA-N
MW569.05 g/mol
LogP5.75
Rot. Bonds6

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

(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 53246273) has the molecular formula C30H31ClF2N4O3 and a molecular weight of 569.05 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID53246273
Molecular FormulaC30H31ClF2N4O3
Molecular Weight569.05 g/mol
Exact Mass568.21
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C30H31ClF2N4O3/c1-2-37(30(39)40-25-10-8-24(33)9-11-25)27-19-36(18-26(27)20-3-6-23(32)7-4-20)29(38)21-13-15-35(16-14-21)28-12-5-22(31)17-34-28/h3-12,17,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/m0/s1
InChIKeyZOVRJAIIOHNTSD-RRPNLBNLSA-N
XLogP5.75
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (CID 53246273) is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is ZOVRJAIIOHNTSD-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H31ClF2N4O3/c1-2-37(30(39)40-25-10-8-24(33)9-11-25)27-19-36(18-26(27)20-3-6-23(32)7-4-20)29(38)21-13-15-35(16-14-21)28-12-5-22(31)17-34-28/h3-12,17,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 569.05 g/mol, XLogP of 5.75, 6 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)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 53246273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).