(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate

C26H22ClFN4O3 — CID 77406327

IUPAC(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)C1(C)CN(C(=O)c2ccc(C#N)nc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClFN4O3/c1-26(31(2)25(34)35-22-11-8-20(28)9-12-22)16-32(15-23(26)17-3-6-19(27)7-4-17)24(33)18-5-10-21(13-29)30-14-18/h3-12,14,23H,15-16H2,1-2H3
InChIKeyHQFZVSTZBLUKTQ-UHFFFAOYSA-N
MW492.94 g/mol
LogP4.87
Rot. Bonds4

About (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 77406327) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate
PubChem CID77406327
Molecular FormulaC26H22ClFN4O3
Molecular Weight492.94 g/mol
Exact Mass492.14
IUPAC Name(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)C1(C)CN(C(=O)c2ccc(C#N)nc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClFN4O3/c1-26(31(2)25(34)35-22-11-8-20(28)9-12-22)16-32(15-23(26)17-3-6-19(27)7-4-17)24(33)18-5-10-21(13-29)30-14-18/h3-12,14,23H,15-16H2,1-2H3
InChIKeyHQFZVSTZBLUKTQ-UHFFFAOYSA-N
XLogP4.87
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate (CID 77406327) is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)C1(C)CN(C(=O)c2ccc(C#N)nc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is HQFZVSTZBLUKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O3/c1-26(31(2)25(34)35-22-11-8-20(28)9-12-22)16-32(15-23(26)17-3-6-19(27)7-4-17)24(33)18-5-10-21(13-29)30-14-18/h3-12,14,23H,15-16H2,1-2H3.
What are the key properties of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 492.94 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 77406327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).