4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide

C23H28ClN3O — CID 59401881

IUPAC4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O/c1-16-14-20(26-13-11-21(15-26)27-12-3-4-17(27)2)9-10-22(16)25-23(28)18-5-7-19(24)8-6-18/h5-10,14,17,21H,3-4,11-13,15H2,1-2H3,(H,25,28)/t17-,21-/m0/s1
InChIKeyGFWQWDHTPPZUNH-UWJYYQICSA-N
MW397.95 g/mol
LogP4.96
Rot. Bonds4

About 4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide

4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 59401881) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide
PubChem CID59401881
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O/c1-16-14-20(26-13-11-21(15-26)27-12-3-4-17(27)2)9-10-22(16)25-23(28)18-5-7-19(24)8-6-18/h5-10,14,17,21H,3-4,11-13,15H2,1-2H3,(H,25,28)/t17-,21-/m0/s1
InChIKeyGFWQWDHTPPZUNH-UWJYYQICSA-N
XLogP4.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 71624404
[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid
CID 67403733
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]cyclopentanecarboxamide
CID 25264794
N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]cyclohexanecarboxamide
CID 72547214
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 157117521
2-cyclopentyl-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]acetamide
CID 25265380
4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 67402074
5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 66625083
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 158338521
2,2,3,3-tetramethyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 66625137
(4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate
CID 67136314
(5-methyl-1H-pyrazol-3-yl) N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate
CID 67405091

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide (CID 59401881) is 4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide is Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is GFWQWDHTPPZUNH-UWJYYQICSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-16-14-20(26-13-11-21(15-26)27-12-3-4-17(27)2)9-10-22(16)25-23(28)18-5-7-19(24)8-6-18/h5-10,14,17,21H,3-4,11-13,15H2,1-2H3,(H,25,28)/t17-,21-/m0/s1.
What are the key properties of 4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide?
4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 397.95 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 59401881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).