(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide

C19H17ClF3N3O — CID 2098494

IUPAC(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H17ClF3N3O/c1-11(2)17(18(27)25-14-6-3-12(10-24)4-7-14)26-16-8-5-13(9-15(16)20)19(21,22)23/h3-9,11,17,26H,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyKVRABYVLFOXHMJ-KRWDZBQOSA-N
MW395.81 g/mol
LogP5.31
Rot. Bonds5

About (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide

(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide (PubChem CID 2098494) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide
PubChem CID2098494
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H17ClF3N3O/c1-11(2)17(18(27)25-14-6-3-12(10-24)4-7-14)26-16-8-5-13(9-15(16)20)19(21,22)23/h3-9,11,17,26H,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyKVRABYVLFOXHMJ-KRWDZBQOSA-N
XLogP5.31
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.81
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylmethylamino)acetamide
CID 2095482
2-[(4-chlorophenyl)methyl-methylamino]-N-(4-cyanophenyl)acetamide
CID 2698824
N-(4-cyanophenyl)-2-[(3,4-dichlorophenyl)methyl-methylamino]acetamide
CID 2700023
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(diethylamino)ethylamino]-2-phenylacetamide
CID 5009291
(2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride
CID 44534016
(2R)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride
CID 44534018
(2S,4S)-1-(2-((1S,5R,6s)-3-(2-chloro-4-cyanophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567977
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-piperidinoacetamide
CID 2813143
2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide
CID 4880888
3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide
CID 130299640
N-(4-butylphenyl)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 2115017
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-cyanophenyl)acetamide
CID 2532266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide (CID 2098494) is (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide is CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide?
The InChIKey is KVRABYVLFOXHMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c1-11(2)17(18(27)25-14-6-3-12(10-24)4-7-14)26-16-8-5-13(9-15(16)20)19(21,22)23/h3-9,11,17,26H,1-2H3,(H,25,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide?
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide has a molecular weight of 395.81 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)-3-methylbutanamide is sourced from PubChem (CID 2098494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).