(3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide

C21H22ClN5O2 — CID 92633431

IUPAC(3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)[C@@H]1CCN(C(=O)Cn2nnc3ccccc32)C1
InChIInChI=1S/C21H22ClN5O2/c22-17-7-5-15(6-8-17)9-11-23-21(29)16-10-12-26(13-16)20(28)14-27-19-4-2-1-3-18(19)24-25-27/h1-8,16H,9-14H2,(H,23,29)/t16-/m1/s1
InChIKeyPPIRGMFXBCMHDO-MRXNPFEDSA-N
MW411.89 g/mol
LogP2.29
Rot. Bonds6

About (3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide

(3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 92633431) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is (3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
PubChem CID92633431
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name(3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)[C@@H]1CCN(C(=O)Cn2nnc3ccccc32)C1
InChIInChI=1S/C21H22ClN5O2/c22-17-7-5-15(6-8-17)9-11-23-21(29)16-10-12-26(13-16)20(28)14-27-19-4-2-1-3-18(19)24-25-27/h1-8,16H,9-14H2,(H,23,29)/t16-/m1/s1
InChIKeyPPIRGMFXBCMHDO-MRXNPFEDSA-N
XLogP2.29
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide
CID 94366754
N-[2-(4-chlorophenyl)ethyl]-1-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 110246471
2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587816
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
N-[2-(4-chlorophenyl)ethyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110344066
(3S)-3-N-[2-(4-chlorophenyl)ethyl]piperidine-1,3-dicarboxamide
CID 9081950
(3R)-3-N-[2-(4-chlorophenyl)ethyl]piperidine-1,3-dicarboxamide
CID 9081948
N-[2-(4-chlorophenyl)ethyl]-1-(4-methylthiadiazole-5-carbonyl)pyrrolidine-3-carboxamide
CID 110246546
N-[2-(4-chlorophenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110853463
(3R)-N-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 92633456
1-butanoyl-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 113005002
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
CID 166245049

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide (CID 92633431) is (3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide is O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCN(C(=O)Cn2nnc3ccccc32)C1.
What is the InChIKey of (3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is PPIRGMFXBCMHDO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c22-17-7-5-15(6-8-17)9-11-23-21(29)16-10-12-26(13-16)20(28)14-27-19-4-2-1-3-18(19)24-25-27/h1-8,16H,9-14H2,(H,23,29)/t16-/m1/s1.
What are the key properties of (3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide?
(3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92633431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).