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

C32H33ClFN5O3 — CID 53245907

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H33ClFN5O3/c1-21(2)39(32(41)42-27-10-8-26(34)9-11-27)29-20-38(19-28(29)23-4-6-25(33)7-5-23)31(40)24-13-15-37(16-14-24)30-12-3-22(17-35)18-36-30/h3-12,18,21,24,28-29H,13-16,19-20H2,1-2H3/t28-,29+/m0/s1
InChIKeyMUSZEXSQBSMKGG-URLMMPGGSA-N
MW590.10 g/mol
LogP5.87
Rot. Bonds6

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

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate (PubChem CID 53245907) has the molecular formula C32H33ClFN5O3 and a molecular weight of 590.10 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate
PubChem CID53245907
Molecular FormulaC32H33ClFN5O3
Molecular Weight590.10 g/mol
Exact Mass589.23
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H33ClFN5O3/c1-21(2)39(32(41)42-27-10-8-26(34)9-11-27)29-20-38(19-28(29)23-4-6-25(33)7-5-23)31(40)24-13-15-37(16-14-24)30-12-3-22(17-35)18-36-30/h3-12,18,21,24,28-29H,13-16,19-20H2,1-2H3/t28-,29+/m0/s1
InChIKeyMUSZEXSQBSMKGG-URLMMPGGSA-N
XLogP5.87
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate (CID 53245907) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate is CC(C)N(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
The InChIKey is MUSZEXSQBSMKGG-URLMMPGGSA-N. The full InChI is InChI=1S/C32H33ClFN5O3/c1-21(2)39(32(41)42-27-10-8-26(34)9-11-27)29-20-38(19-28(29)23-4-6-25(33)7-5-23)31(40)24-13-15-37(16-14-24)30-12-3-22(17-35)18-36-30/h3-12,18,21,24,28-29H,13-16,19-20H2,1-2H3/t28-,29+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate has a molecular weight of 590.10 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 53245907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).