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

C31H31ClF4N4O3 — CID 53245782

IUPAC(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClF4N4O3/c1-2-40(30(42)43-25-10-8-24(33)9-11-25)27-19-39(18-26(27)20-3-6-23(32)7-4-20)29(41)21-13-15-38(16-14-21)28-12-5-22(17-37-28)31(34,35)36/h3-12,17,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/m1/s1
InChIKeyBJVAYKXKZLTDMD-SXOMAYOGSA-N
MW619.06 g/mol
LogP6.62
Rot. Bonds6

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

(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 53245782) has the molecular formula C31H31ClF4N4O3 and a molecular weight of 619.06 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID53245782
Molecular FormulaC31H31ClF4N4O3
Molecular Weight619.06 g/mol
Exact Mass618.20
IUPAC Name(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClF4N4O3/c1-2-40(30(42)43-25-10-8-24(33)9-11-25)27-19-39(18-26(27)20-3-6-23(32)7-4-20)29(41)21-13-15-38(16-14-21)28-12-5-22(17-37-28)31(34,35)36/h3-12,17,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/m1/s1
InChIKeyBJVAYKXKZLTDMD-SXOMAYOGSA-N
XLogP6.62
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.06
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 53245782) is (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is BJVAYKXKZLTDMD-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H31ClF4N4O3/c1-2-40(30(42)43-25-10-8-24(33)9-11-25)27-19-39(18-26(27)20-3-6-23(32)7-4-20)29(41)21-13-15-38(16-14-21)28-12-5-22(17-37-28)31(34,35)36/h3-12,17,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/m1/s1.
What are the key properties of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 619.06 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 53245782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).