4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide

C17H17ClN2O — CID 124561571

IUPAC4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@@H]2CCNC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O/c18-15-5-1-13(2-6-15)17(21)20-16-7-3-12(4-8-16)14-9-10-19-11-14/h1-8,14,19H,9-11H2,(H,20,21)/t14-/m1/s1
InChIKeyQHIJJTZZEQHIDZ-CQSZACIVSA-N
MW300.79 g/mol
LogP3.67
Rot. Bonds3

About 4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide

4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide (PubChem CID 124561571) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide
PubChem CID124561571
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@@H]2CCNC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O/c18-15-5-1-13(2-6-15)17(21)20-16-7-3-12(4-8-16)14-9-10-19-11-14/h1-8,14,19H,9-11H2,(H,20,21)/t14-/m1/s1
InChIKeyQHIJJTZZEQHIDZ-CQSZACIVSA-N
XLogP3.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide (CID 124561571) is 4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide is O=C(Nc1ccc([C@@H]2CCNC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide?
The InChIKey is QHIJJTZZEQHIDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-15-5-1-13(2-6-15)17(21)20-16-7-3-12(4-8-16)14-9-10-19-11-14/h1-8,14,19H,9-11H2,(H,20,21)/t14-/m1/s1.
What are the key properties of 4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide?
4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide has a molecular weight of 300.79 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide is sourced from PubChem (CID 124561571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).