2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide

C17H23ClF3N3O — CID 119388228

IUPAC2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NC1CCNCC1
InChIInChI=1S/C17H23ClF3N3O/c1-10(2)15(16(25)23-12-5-7-22-8-6-12)24-14-4-3-11(9-13(14)18)17(19,20)21/h3-4,9-10,12,15,22,24H,5-8H2,1-2H3,(H,23,25)
InChIKeySFABJTZQBMCMFT-UHFFFAOYSA-N
MW377.84 g/mol
LogP3.66
Rot. Bonds5

About 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide

2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide (PubChem CID 119388228) has the molecular formula C17H23ClF3N3O and a molecular weight of 377.84 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
PubChem CID119388228
Molecular FormulaC17H23ClF3N3O
Molecular Weight377.84 g/mol
Exact Mass377.15
IUPAC Name2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NC1CCNCC1
InChIInChI=1S/C17H23ClF3N3O/c1-10(2)15(16(25)23-12-5-7-22-8-6-12)24-14-4-3-11(9-13(14)18)17(19,20)21/h3-4,9-10,12,15,22,24H,5-8H2,1-2H3,(H,23,25)
InChIKeySFABJTZQBMCMFT-UHFFFAOYSA-N
XLogP3.66
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide
CID 60619145
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 7564280
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide
CID 25485565
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 25470788
N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 55944718
2-methyl-N-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 119386828
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
CID 165430475
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
CID 2112816
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 55939670
2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116424
2-[[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116423

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide (CID 119388228) is 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide is CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NC1CCNCC1.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide?
The InChIKey is SFABJTZQBMCMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF3N3O/c1-10(2)15(16(25)23-12-5-7-22-8-6-12)24-14-4-3-11(9-13(14)18)17(19,20)21/h3-4,9-10,12,15,22,24H,5-8H2,1-2H3,(H,23,25).
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide?
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide has a molecular weight of 377.84 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide is sourced from PubChem (CID 119388228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).