(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

C19H26FN5O — CID 97189861

IUPAC(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
SMILESCN(C)[C@H](C(=O)NCc1nncn1C1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C19H26FN5O/c1-24(2)18(14-8-10-15(20)11-9-14)19(26)21-12-17-23-22-13-25(17)16-6-4-3-5-7-16/h8-11,13,16,18H,3-7,12H2,1-2H3,(H,21,26)/t18-/m0/s1
InChIKeyHUXICVMMLPIGLY-SFHVURJKSA-N
MW359.45 g/mol
LogP2.84
Rot. Bonds6

About (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide (PubChem CID 97189861) has the molecular formula C19H26FN5O and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
PubChem CID97189861
Molecular FormulaC19H26FN5O
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC Name(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
SMILESCN(C)[C@H](C(=O)NCc1nncn1C1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C19H26FN5O/c1-24(2)18(14-8-10-15(20)11-9-14)19(26)21-12-17-23-22-13-25(17)16-6-4-3-5-7-16/h8-11,13,16,18H,3-7,12H2,1-2H3,(H,21,26)/t18-/m0/s1
InChIKeyHUXICVMMLPIGLY-SFHVURJKSA-N
XLogP2.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
CID 97204908
(2R)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
CID 97209515
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121497569
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoro-6-methoxybenzamide
CID 91794017
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-pyrazol-1-ylbutanamide
CID 135117050
(2S)-2-(dimethylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(4-fluorophenyl)acetamide
CID 97190654
4-[[[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxamide
CID 98348179
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 90650095
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154913583
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]acetamide
CID 97207538
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-sulfamoylbenzamide
CID 77092303
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(methanesulfonamido)propanamide
CID 91843426

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide (CID 97189861) is (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide is CN(C)[C@H](C(=O)NCc1nncn1C1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide?
The InChIKey is HUXICVMMLPIGLY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26FN5O/c1-24(2)18(14-8-10-15(20)11-9-14)19(26)21-12-17-23-22-13-25(17)16-6-4-3-5-7-16/h8-11,13,16,18H,3-7,12H2,1-2H3,(H,21,26)/t18-/m0/s1.
What are the key properties of (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide?
(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide has a molecular weight of 359.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 97189861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).