4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide

C18H20ClN3O2 — CID 94799655

IUPAC4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NC[C@@H]2CCN(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C18H20ClN3O2/c1-12(23)14-8-17(20-10-14)18(24)21-9-13-6-7-22(11-13)16-4-2-15(19)3-5-16/h2-5,8,10,13,20H,6-7,9,11H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyBTRDPEXKQCCETG-ZDUSSCGKSA-N
MW345.83 g/mol
LogP3.13
Rot. Bonds5

About 4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide

4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 94799655) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID94799655
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NC[C@@H]2CCN(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C18H20ClN3O2/c1-12(23)14-8-17(20-10-14)18(24)21-9-13-6-7-22(11-13)16-4-2-15(19)3-5-16/h2-5,8,10,13,20H,6-7,9,11H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyBTRDPEXKQCCETG-ZDUSSCGKSA-N
XLogP3.13
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 94799317
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 110640634
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
4-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 166196381
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylsulfonylbenzamide
CID 136579315
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4,4-dimethylpiperidine-1-carboxamide
CID 166184698
4-acetyl-N-[(2-hydroxycyclohexyl)methyl]-1H-pyrrole-2-carboxamide
CID 64928677
1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 95140290
(2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 94815509
1-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 124839812
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylpiperidine-1-carboxamide
CID 166217219
N-[2-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methylamino]-2-oxoethyl]butanamide
CID 94814610

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (CID 94799655) is 4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)NC[C@@H]2CCN(c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is BTRDPEXKQCCETG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-12(23)14-8-17(20-10-14)18(24)21-9-13-6-7-22(11-13)16-4-2-15(19)3-5-16/h2-5,8,10,13,20H,6-7,9,11H2,1H3,(H,21,24)/t13-/m0/s1.
What are the key properties of 4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 94799655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).