2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide

C15H20ClFN2O — CID 46882911

IUPAC2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCC(C)CN(C(=O)c1cccc(F)c1Cl)[C@H]1CCNC1
InChIInChI=1S/C15H20ClFN2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(17)14(12)16/h3-5,10-11,18H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyKKHPGFXTXRPZGB-NSHDSACASA-N
MW298.79 g/mol
LogP2.94
Rot. Bonds4

About 2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide

2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 46882911) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide
PubChem CID46882911
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCC(C)CN(C(=O)c1cccc(F)c1Cl)[C@H]1CCNC1
InChIInChI=1S/C15H20ClFN2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(17)14(12)16/h3-5,10-11,18H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyKKHPGFXTXRPZGB-NSHDSACASA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 46882911) is 2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide is CC(C)CN(C(=O)c1cccc(F)c1Cl)[C@H]1CCNC1.
What is the InChIKey of 2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide?
The InChIKey is KKHPGFXTXRPZGB-NSHDSACASA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(17)14(12)16/h3-5,10-11,18H,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide?
2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 298.79 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 46882911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).