4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide

C21H24ClFN2O — CID 164617548

IUPAC4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide
SMILESCc1c(C2CCC([C@@H](C)NC(=O)c3ccc(Cl)cc3)CC2)ccnc1F
InChIInChI=1S/C21H24ClFN2O/c1-13-19(11-12-24-20(13)23)16-5-3-15(4-6-16)14(2)25-21(26)17-7-9-18(22)10-8-17/h7-12,14-16H,3-6H2,1-2H3,(H,25,26)/t14-,15?,16?/m1/s1
InChIKeyBKKNXJMEJMBLAM-QQFBHYJXSA-N
MW374.89 g/mol
LogP5.27
Rot. Bonds4

About 4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide

4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide (PubChem CID 164617548) has the molecular formula C21H24ClFN2O and a molecular weight of 374.89 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide
PubChem CID164617548
Molecular FormulaC21H24ClFN2O
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide
SMILESCc1c(C2CCC([C@@H](C)NC(=O)c3ccc(Cl)cc3)CC2)ccnc1F
InChIInChI=1S/C21H24ClFN2O/c1-13-19(11-12-24-20(13)23)16-5-3-15(4-6-16)14(2)25-21(26)17-7-9-18(22)10-8-17/h7-12,14-16H,3-6H2,1-2H3,(H,25,26)/t14-,15?,16?/m1/s1
InChIKeyBKKNXJMEJMBLAM-QQFBHYJXSA-N
XLogP5.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.89
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide (CID 164617548) is 4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide is Cc1c(C2CCC([C@@H](C)NC(=O)c3ccc(Cl)cc3)CC2)ccnc1F.
What is the InChIKey of 4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide?
The InChIKey is BKKNXJMEJMBLAM-QQFBHYJXSA-N. The full InChI is InChI=1S/C21H24ClFN2O/c1-13-19(11-12-24-20(13)23)16-5-3-15(4-6-16)14(2)25-21(26)17-7-9-18(22)10-8-17/h7-12,14-16H,3-6H2,1-2H3,(H,25,26)/t14-,15?,16?/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide?
4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide has a molecular weight of 374.89 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide is sourced from PubChem (CID 164617548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).