4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide

C21H25ClFN3O — CID 102561127

IUPAC4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide
SMILESCC(C)N1CCC(NCc2ccc(C(N)=O)cc2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H25ClFN3O/c1-13(2)26-10-9-19(20(26)16-7-8-17(22)18(23)11-16)25-12-14-3-5-15(6-4-14)21(24)27/h3-8,11,13,19-20,25H,9-10,12H2,1-2H3,(H2,24,27)
InChIKeyUKBIKEOUYGSLLT-UHFFFAOYSA-N
MW389.90 g/mol
LogP3.89
Rot. Bonds6

About 4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide

4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide (PubChem CID 102561127) has the molecular formula C21H25ClFN3O and a molecular weight of 389.90 g/mol. Its IUPAC name is 4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide
PubChem CID102561127
Molecular FormulaC21H25ClFN3O
Molecular Weight389.90 g/mol
Exact Mass389.17
IUPAC Name4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide
SMILESCC(C)N1CCC(NCc2ccc(C(N)=O)cc2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H25ClFN3O/c1-13(2)26-10-9-19(20(26)16-7-8-17(22)18(23)11-16)25-12-14-3-5-15(6-4-14)21(24)27/h3-8,11,13,19-20,25H,9-10,12H2,1-2H3,(H2,24,27)
InChIKeyUKBIKEOUYGSLLT-UHFFFAOYSA-N
XLogP3.89
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine
CID 124857843
(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine
CID 99799973
cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066287
(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 124526744
(2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride
CID 120874045
1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
CID 97097376
[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513568
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
CID 43180262
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-2-carboxamide
CID 124778983
N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
CID 166410414
(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337022
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-3-carboxamide
CID 97242613

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide?
The IUPAC name of 4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide (CID 102561127) is 4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide is CC(C)N1CCC(NCc2ccc(C(N)=O)cc2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide?
The InChIKey is UKBIKEOUYGSLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O/c1-13(2)26-10-9-19(20(26)16-7-8-17(22)18(23)11-16)25-12-14-3-5-15(6-4-14)21(24)27/h3-8,11,13,19-20,25H,9-10,12H2,1-2H3,(H2,24,27).
What are the key properties of 4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide?
4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide has a molecular weight of 389.90 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide is sourced from PubChem (CID 102561127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).