3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide

C19H18ClF4NO2 — CID 24757104

IUPAC3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCO)c1ccc(F)cc1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF4NO2/c1-25(11-13(6-7-26)12-2-4-17(21)5-3-12)18(27)14-8-15(19(22,23)24)10-16(20)9-14/h2-5,8-10,13,26H,6-7,11H2,1H3/t13-/m1/s1
InChIKeyLWZVJJSPYBJIBO-CYBMUJFWSA-N
MW403.80 g/mol
LogP4.74
Rot. Bonds6

About 3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide

3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 24757104) has the molecular formula C19H18ClF4NO2 and a molecular weight of 403.80 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID24757104
Molecular FormulaC19H18ClF4NO2
Molecular Weight403.80 g/mol
Exact Mass403.10
IUPAC Name3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCO)c1ccc(F)cc1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF4NO2/c1-25(11-13(6-7-26)12-2-4-17(21)5-3-12)18(27)14-8-15(19(22,23)24)10-16(20)9-14/h2-5,8-10,13,26H,6-7,11H2,1H3/t13-/m1/s1
InChIKeyLWZVJJSPYBJIBO-CYBMUJFWSA-N
XLogP4.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(5-Chloro-2-fluorobenzoyl)-3-(2-methylbenzyl)piperidin-3-yl]methanol
CID 16188698
[1-(3-Chlorobenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 16192343
3-chloro-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 134792022
US9102591, N-[4-(4-Chloro-phenyl)-tetrahydro-pyran-4-ylmethyl]-2-fluoro-3-trifluoromethyl-benzamide
CID 117870243
[4-[1-(3-Chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 44570987
[1-(3-Chloro-2-fluorobenzoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 45176110
[1-[2-Chloro-5-(trifluoromethyl)benzoyl]-3-(2-fluorobenzyl)-3-piperidinyl]methanol
CID 45186403
[1-(4-Chlorobenzoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 45240656
3-[(3R*,4S*)-1-(3-chloro-4-fluorobenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
CID 72844360
(2,6-difluoro-3-methylphenyl)-[4-[(1S)-1-hydroxy-3-phenylpropyl]piperidin-1-yl]methanone
CID 96382678
(3-Chloro-4-fluorophenyl)[4-fluoro-4-(hydroxymethyl)-1-piperidinyl]methanone
CID 10755891
N-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-N-methylbenzamide
CID 10831747

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide (CID 24757104) is 3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide is CN(C[C@@H](CCO)c1ccc(F)cc1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is LWZVJJSPYBJIBO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18ClF4NO2/c1-25(11-13(6-7-26)12-2-4-17(21)5-3-12)18(27)14-8-15(19(22,23)24)10-16(20)9-14/h2-5,8-10,13,26H,6-7,11H2,1H3/t13-/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide?
3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 403.80 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24757104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).