1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C25H24ClN3O3 — CID 42682013

IUPAC1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C2CN(C(=O)c3cccc(Cl)c3)CC2C(=O)NCc2ccncc2)c1
InChIInChI=1S/C25H24ClN3O3/c1-32-21-7-3-4-18(13-21)22-15-29(25(31)19-5-2-6-20(26)12-19)16-23(22)24(30)28-14-17-8-10-27-11-9-17/h2-13,22-23H,14-16H2,1H3,(H,28,30)
InChIKeyFQQITRPCYURXIJ-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.92
Rot. Bonds6

About 1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 42682013) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID42682013
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C2CN(C(=O)c3cccc(Cl)c3)CC2C(=O)NCc2ccncc2)c1
InChIInChI=1S/C25H24ClN3O3/c1-32-21-7-3-4-18(13-21)22-15-29(25(31)19-5-2-6-20(26)12-19)16-23(22)24(30)28-14-17-8-10-27-11-9-17/h2-13,22-23H,14-16H2,1H3,(H,28,30)
InChIKeyFQQITRPCYURXIJ-UHFFFAOYSA-N
XLogP3.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150934
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
N-benzyl-1-(2-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826711
1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681723
1-(3-methoxybenzoyl)-N-(2-methoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826709
(3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148992
1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 42680151
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150036
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681744
(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150878

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 42682013) is 1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is COc1cccc(C2CN(C(=O)c3cccc(Cl)c3)CC2C(=O)NCc2ccncc2)c1.
What is the InChIKey of 1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is FQQITRPCYURXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-32-21-7-3-4-18(13-21)22-15-29(25(31)19-5-2-6-20(26)12-19)16-23(22)24(30)28-14-17-8-10-27-11-9-17/h2-13,22-23H,14-16H2,1H3,(H,28,30).
What are the key properties of 1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42682013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).