N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

C18H25FN4O2 — CID 56827021

IUPACN-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESCNC(=O)c1cc(NC(=O)N2CCCC2CN2CCCC2)ccc1F
InChIInChI=1S/C18H25FN4O2/c1-20-17(24)15-11-13(6-7-16(15)19)21-18(25)23-10-4-5-14(23)12-22-8-2-3-9-22/h6-7,11,14H,2-5,8-10,12H2,1H3,(H,20,24)(H,21,25)
InChIKeyOJTXIZHOHQFUFE-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.28
Rot. Bonds4

About N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 56827021) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID56827021
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC NameN-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESCNC(=O)c1cc(NC(=O)N2CCCC2CN2CCCC2)ccc1F
InChIInChI=1S/C18H25FN4O2/c1-20-17(24)15-11-13(6-7-16(15)19)21-18(25)23-10-4-5-14(23)12-22-8-2-3-9-22/h6-7,11,14H,2-5,8-10,12H2,1H3,(H,20,24)(H,21,25)
InChIKeyOJTXIZHOHQFUFE-UHFFFAOYSA-N
XLogP2.28
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 94821286
(2S)-N-(3-acetamidophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125155789
(2R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 97010864
(2R)-N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(3-methoxyphenyl)piperidine-1-carboxamide
CID 125172176
(2R)-N-(2,3-dimethylquinoxalin-6-yl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125162811
N-[2-[(2-fluorobenzoyl)amino]ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 136523994
N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 56826998
(2R)-N-(3-chloro-5-fluorophenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 97057326
2-[1-[(4-fluoro-3-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 114840396
(2R)-N-(3-carbamoyl-4-fluorophenyl)-2-(2-pyrazol-1-ylethyl)piperidine-1-carboxamide
CID 126423251
(2R)-N-(4-bromo-3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75468005
2-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61194799

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (CID 56827021) is N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is CNC(=O)c1cc(NC(=O)N2CCCC2CN2CCCC2)ccc1F.
What is the InChIKey of N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is OJTXIZHOHQFUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-20-17(24)15-11-13(6-7-16(15)19)21-18(25)23-10-4-5-14(23)12-22-8-2-3-9-22/h6-7,11,14H,2-5,8-10,12H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 348.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 56827021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).