3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid

C20H28ClN3O6 — CID 163340514

IUPAC3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid
SMILESO=C(N[C@H]1C[C@H](C(=O)NCCO)C[C@@H]1O)c1ccc(N2CCCC2)c(Cl)c1.O=CO
InChIInChI=1S/C19H26ClN3O4.CH2O2/c20-14-9-12(3-4-16(14)23-6-1-2-7-23)19(27)22-15-10-13(11-17(15)25)18(26)21-5-8-24;2-1-3/h3-4,9,13,15,17,24-25H,1-2,5-8,10-11H2,(H,21,26)(H,22,27);1H,(H,2,3)/t13-,15-,17-;/m0./s1
InChIKeyFJGHDCUKLIHECI-FWBJMGQWSA-N
MW441.91 g/mol
LogP0.62
Rot. Bonds6

About 3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid

3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid (PubChem CID 163340514) has the molecular formula C20H28ClN3O6 and a molecular weight of 441.91 g/mol. Its IUPAC name is 3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid.

Molecular Properties

Compound Name3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid
PubChem CID163340514
Molecular FormulaC20H28ClN3O6
Molecular Weight441.91 g/mol
Exact Mass441.17
IUPAC Name3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid
SMILESO=C(N[C@H]1C[C@H](C(=O)NCCO)C[C@@H]1O)c1ccc(N2CCCC2)c(Cl)c1.O=CO
InChIInChI=1S/C19H26ClN3O4.CH2O2/c20-14-9-12(3-4-16(14)23-6-1-2-7-23)19(27)22-15-10-13(11-17(15)25)18(26)21-5-8-24;2-1-3/h3-4,9,13,15,17,24-25H,1-2,5-8,10-11H2,(H,21,26)(H,22,27);1H,(H,2,3)/t13-,15-,17-;/m0./s1
InChIKeyFJGHDCUKLIHECI-FWBJMGQWSA-N
XLogP0.62
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
CID 111426564
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide
CID 135114938
3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
CID 156584039
3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-[2-(2-hydroxyethoxy)ethylcarbamoyl]cyclopentyl]-4-methoxybenzamide
CID 156584533
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(3-hydroxypropyl)urea
CID 60611854
3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 91786646
3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646
3-amino-N-cyclopropyl-4-pyrrolidin-1-ylbenzamide
CID 100632231
3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide
CID 131934591
3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 81151366

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid?
The IUPAC name of 3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid (CID 163340514) is 3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid.
What is the SMILES notation for 3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid?
The canonical SMILES for 3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid is O=C(N[C@H]1C[C@H](C(=O)NCCO)C[C@@H]1O)c1ccc(N2CCCC2)c(Cl)c1.O=CO.
What is the InChIKey of 3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid?
The InChIKey is FJGHDCUKLIHECI-FWBJMGQWSA-N. The full InChI is InChI=1S/C19H26ClN3O4.CH2O2/c20-14-9-12(3-4-16(14)23-6-1-2-7-23)19(27)22-15-10-13(11-17(15)25)18(26)21-5-8-24;2-1-3/h3-4,9,13,15,17,24-25H,1-2,5-8,10-11H2,(H,21,26)(H,22,27);1H,(H,2,3)/t13-,15-,17-;/m0./s1.
What are the key properties of 3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid?
3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid has a molecular weight of 441.91 g/mol, XLogP of 0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid is sourced from PubChem (CID 163340514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).