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

C32H31ClFN5O3 — CID 53246271

IUPAC(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate
SMILESN#Cc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@H](N(C(=O)Oc4ccc(F)cc4)C4CC4)C3)CC2)nc1
InChIInChI=1S/C32H31ClFN5O3/c33-24-4-2-22(3-5-24)28-19-38(31(40)23-13-15-37(16-14-23)30-12-1-21(17-35)18-36-30)20-29(28)39(26-8-9-26)32(41)42-27-10-6-25(34)7-11-27/h1-7,10-12,18,23,26,28-29H,8-9,13-16,19-20H2/t28-,29+/m1/s1
InChIKeyIKEJIVKSDLLLGA-WDYNHAJCSA-N
MW588.08 g/mol
LogP5.62
Rot. Bonds6

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

(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate (PubChem CID 53246271) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate
PubChem CID53246271
Molecular FormulaC32H31ClFN5O3
Molecular Weight588.08 g/mol
Exact Mass587.21
IUPAC Name(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate
SMILESN#Cc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@H](N(C(=O)Oc4ccc(F)cc4)C4CC4)C3)CC2)nc1
InChIInChI=1S/C32H31ClFN5O3/c33-24-4-2-22(3-5-24)28-19-38(31(40)23-13-15-37(16-14-23)30-12-1-21(17-35)18-36-30)20-29(28)39(26-8-9-26)32(41)42-27-10-6-25(34)7-11-27/h1-7,10-12,18,23,26,28-29H,8-9,13-16,19-20H2/t28-,29+/m1/s1
InChIKeyIKEJIVKSDLLLGA-WDYNHAJCSA-N
XLogP5.62
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate (CID 53246271) is (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate is N#Cc1ccc(N2CCC(C(=O)N3C[C@H](c4ccc(Cl)cc4)[C@@H](N(C(=O)Oc4ccc(F)cc4)C4CC4)C3)CC2)nc1.
What is the InChIKey of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate?
The InChIKey is IKEJIVKSDLLLGA-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c33-24-4-2-22(3-5-24)28-19-38(31(40)23-13-15-37(16-14-23)30-12-1-21(17-35)18-36-30)20-29(28)39(26-8-9-26)32(41)42-27-10-6-25(34)7-11-27/h1-7,10-12,18,23,26,28-29H,8-9,13-16,19-20H2/t28-,29+/m1/s1.
What are the key properties of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate?
(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate has a molecular weight of 588.08 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-cyclopropylcarbamate is sourced from PubChem (CID 53246271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).