(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide

C17H23F3N2O — CID 11939545

IUPAC(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1N[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H23F3N2O/c1-9-5-4-6-13(10(9)2)21-11(3)17(23)22-14-8-7-12(18)15(19)16(14)20/h7-11,13,21H,4-6H2,1-3H3,(H,22,23)/t9-,10-,11+,13-/m1/s1
InChIKeyRAEVQQSSEUSDIW-HNCHTBHHSA-N
MW328.38 g/mol
LogP3.85
Rot. Bonds4

About (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 11939545) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID11939545
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1N[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H23F3N2O/c1-9-5-4-6-13(10(9)2)21-11(3)17(23)22-14-8-7-12(18)15(19)16(14)20/h7-11,13,21H,4-6H2,1-3H3,(H,22,23)/t9-,10-,11+,13-/m1/s1
InChIKeyRAEVQQSSEUSDIW-HNCHTBHHSA-N
XLogP3.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide with MolForge

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946761
(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946763
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide
CID 11929401
(2R)-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-N-(4-ethylphenyl)propanamide
CID 11939445
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923114
N-(2,4-dichlorophenyl)-2-[(2-methylcyclohexyl)amino]propanamide
CID 78636184
4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide
CID 11939553
2-[(2,3-dimethylcyclohexyl)amino]-N-(3-methylphenyl)propanamide
CID 73147099
(2S)-2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-N-(3-methylphenyl)propanamide
CID 11939515
methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197570
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923386
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide (CID 11939545) is (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide is C[C@@H]1[C@H](C)CCC[C@H]1N[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is RAEVQQSSEUSDIW-HNCHTBHHSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-9-5-4-6-13(10(9)2)21-11(3)17(23)22-14-8-7-12(18)15(19)16(14)20/h7-11,13,21H,4-6H2,1-3H3,(H,22,23)/t9-,10-,11+,13-/m1/s1.
What are the key properties of (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 328.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 11939545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).