3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide

C20H21BrClN3O2 — CID 508725

IUPAC3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H21BrClN3O2/c21-16-3-1-2-15(10-16)20(27)23-11-19(26)24-18-8-9-25(13-18)12-14-4-6-17(22)7-5-14/h1-7,10,18H,8-9,11-13H2,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyCYWPPUUVWBYSFX-SFHVURJKSA-N
MW450.76 g/mol
LogP3.22
Rot. Bonds6

About 3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide

3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide (PubChem CID 508725) has the molecular formula C20H21BrClN3O2 and a molecular weight of 450.76 g/mol. Its IUPAC name is 3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
PubChem CID508725
Molecular FormulaC20H21BrClN3O2
Molecular Weight450.76 g/mol
Exact Mass449.05
IUPAC Name3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H21BrClN3O2/c21-16-3-1-2-15(10-16)20(27)23-11-19(26)24-18-8-9-25(13-18)12-14-4-6-17(22)7-5-14/h1-7,10,18H,8-9,11-13H2,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyCYWPPUUVWBYSFX-SFHVURJKSA-N
XLogP3.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.76
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromophenyl)-2-oxoethyl]-4-chlorobenzamide
CID 335179
4-chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide
CID 2986095
N-{[1-(4-Chloro-benzyl)-pyrrolidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 9889422
CCR2 antagonist 4
CID 44453327
N-(((S)-1-((R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzamide
CID 45268323
N-[1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57889592
4'-Chloro-biphenyl-4-carboxylic acid [2-(2-bromo-4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 60130278
(S)-1-(4-chlorobenzyl)-3-[N-{3(trifluoromethyl)benzoyl}glycyl]aminopyrrolidine
CID 69212799
(E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 73330414
4-chloro-N-[3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-oxopropyl]benzamide
CID 2541236
N-[(E)-2-bromo-2-phenyl-1-(piperidine-1-carbonyl)vinyl]-4-chloro-benzamide
CID 3002801
4-Chloro-N-(2-oxo-2-{[(1S)-1-phenylethyl]amino}ethyl)benzamide
CID 26532940

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide (CID 508725) is 3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Br)c1)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is CYWPPUUVWBYSFX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21BrClN3O2/c21-16-3-1-2-15(10-16)20(27)23-11-19(26)24-18-8-9-25(13-18)12-14-4-6-17(22)7-5-14/h1-7,10,18H,8-9,11-13H2,(H,23,27)(H,24,26)/t18-/m0/s1.
What are the key properties of 3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 450.76 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 508725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).