N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide

C27H25ClN2O5 — CID 42681744

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C2CN(C(=O)c3ccc(Cl)cc3)CC2C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H25ClN2O5/c1-33-21-4-2-3-19(12-21)22-14-30(27(32)18-6-8-20(28)9-7-18)15-23(22)26(31)29-13-17-5-10-24-25(11-17)35-16-34-24/h2-12,22-23H,13-16H2,1H3,(H,29,31)
InChIKeyGZXAWWCVYKZALO-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.25
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 42681744) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID42681744
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C2CN(C(=O)c3ccc(Cl)cc3)CC2C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H25ClN2O5/c1-33-21-4-2-3-19(12-21)22-14-30(27(32)18-6-8-20(28)9-7-18)15-23(22)26(31)29-13-17-5-10-24-25(11-17)35-16-34-24/h2-12,22-23H,13-16H2,1H3,(H,29,31)
InChIKeyGZXAWWCVYKZALO-UHFFFAOYSA-N
XLogP4.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98421621
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154279
1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826776
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152775
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152783
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152782
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680343
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149050
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150934
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93152768

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide (CID 42681744) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide is COc1cccc(C2CN(C(=O)c3ccc(Cl)cc3)CC2C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is GZXAWWCVYKZALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-33-21-4-2-3-19(12-21)22-14-30(27(32)18-6-8-20(28)9-7-18)15-23(22)26(31)29-13-17-5-10-24-25(11-17)35-16-34-24/h2-12,22-23H,13-16H2,1H3,(H,29,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 492.96 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42681744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).