(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C31H28ClFN6O3 — CID 75988570

IUPAC(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(C#N)cc1F)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C31H28ClFN6O3/c1-37(31(41)42-28-8-2-20(15-34)14-26(28)33)27-19-39(18-25(27)22-4-6-24(32)7-5-22)30(40)23-10-12-38(13-11-23)29-9-3-21(16-35)17-36-29/h2-9,14,17,23,25,27H,10-13,18-19H2,1H3
InChIKeyAAHNQKXKVHTPIW-UHFFFAOYSA-N
MW587.06 g/mol
LogP4.96
Rot. Bonds5

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

(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 75988570) has the molecular formula C31H28ClFN6O3 and a molecular weight of 587.06 g/mol. Its IUPAC name is (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID75988570
Molecular FormulaC31H28ClFN6O3
Molecular Weight587.06 g/mol
Exact Mass586.19
IUPAC Name(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(C#N)cc1F)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C31H28ClFN6O3/c1-37(31(41)42-28-8-2-20(15-34)14-26(28)33)27-19-39(18-25(27)22-4-6-24(32)7-5-22)30(40)23-10-12-38(13-11-23)29-9-3-21(16-35)17-36-29/h2-9,14,17,23,25,27H,10-13,18-19H2,1H3
InChIKeyAAHNQKXKVHTPIW-UHFFFAOYSA-N
XLogP4.96
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.06
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 75988570) is (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(C#N)cc1F)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)cc1.
What is the InChIKey of (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is AAHNQKXKVHTPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O3/c1-37(31(41)42-28-8-2-20(15-34)14-26(28)33)27-19-39(18-25(27)22-4-6-24(32)7-5-22)30(40)23-10-12-38(13-11-23)29-9-3-21(16-35)17-36-29/h2-9,14,17,23,25,27H,10-13,18-19H2,1H3.
What are the key properties of (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 587.06 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 75988570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).