(3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C18H18ClFN2O2 — CID 129393354

IUPAC(3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)N1CC[C@@H](CO)C1
InChIInChI=1S/C18H18ClFN2O2/c19-14-3-1-13(2-4-14)16-9-15(20)5-6-17(16)21-18(24)22-8-7-12(10-22)11-23/h1-6,9,12,23H,7-8,10-11H2,(H,21,24)/t12-/m1/s1
InChIKeyIXUYPMMRWVLMCQ-GFCCVEGCSA-N
MW348.81 g/mol
LogP3.99
Rot. Bonds3

About (3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

(3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 129393354) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is (3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID129393354
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name(3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)N1CC[C@@H](CO)C1
InChIInChI=1S/C18H18ClFN2O2/c19-14-3-1-13(2-4-14)16-9-15(20)5-6-17(16)21-18(24)22-8-7-12(10-22)11-23/h1-6,9,12,23H,7-8,10-11H2,(H,21,24)/t12-/m1/s1
InChIKeyIXUYPMMRWVLMCQ-GFCCVEGCSA-N
XLogP3.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide
CID 111442897
N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443332
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 114799068
4-(2-aminoethyl)-N-(2,5-difluorophenyl)piperidine-1-carboxamide;dihydrochloride
CID 155823379
N-(2,5-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 115667783
4-[[4-fluoro-2-(4-fluorophenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid
CID 138680042
4-(2-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 56773384
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111440705
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
N-(4-chloro-2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371379
5-fluoro-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64599438

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 129393354) is (3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)N1CC[C@@H](CO)C1.
What is the InChIKey of (3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is IXUYPMMRWVLMCQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c19-14-3-1-13(2-4-14)16-9-15(20)5-6-17(16)21-18(24)22-8-7-12(10-22)11-23/h1-6,9,12,23H,7-8,10-11H2,(H,21,24)/t12-/m1/s1.
What are the key properties of (3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
(3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 348.81 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 129393354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).