(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one

C24H33ClF3N3O2 — CID 55939670

IUPAC(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESCC1CCCN(C(=O)C2CCN(C(=O)[C@@H](Nc3ccc(C(F)(F)F)cc3Cl)C(C)C)CC2)C1
InChIInChI=1S/C24H33ClF3N3O2/c1-15(2)21(29-20-7-6-18(13-19(20)25)24(26,27)28)23(33)30-11-8-17(9-12-30)22(32)31-10-4-5-16(3)14-31/h6-7,13,15-17,21,29H,4-5,8-12,14H2,1-3H3/t16?,21-/m0/s1
InChIKeyINFNWKQVUOKKSH-MRNPHLECSA-N
MW487.99 g/mol
LogP5.29
Rot. Bonds5

About (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one

(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one (PubChem CID 55939670) has the molecular formula C24H33ClF3N3O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one
PubChem CID55939670
Molecular FormulaC24H33ClF3N3O2
Molecular Weight487.99 g/mol
Exact Mass487.22
IUPAC Name(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESCC1CCCN(C(=O)C2CCN(C(=O)[C@@H](Nc3ccc(C(F)(F)F)cc3Cl)C(C)C)CC2)C1
InChIInChI=1S/C24H33ClF3N3O2/c1-15(2)21(29-20-7-6-18(13-19(20)25)24(26,27)28)23(33)30-11-8-17(9-12-30)22(32)31-10-4-5-16(3)14-31/h6-7,13,15-17,21,29H,4-5,8-12,14H2,1-3H3/t16?,21-/m0/s1
InChIKeyINFNWKQVUOKKSH-MRNPHLECSA-N
XLogP5.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109150113
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
CID 119388228
2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide
CID 60619145
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 2514855
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 52716424
2-[2-chloro-4-(trifluoromethyl)anilino]-1-piperidin-1-ylethanone
CID 60694052
4-(3-methylpiperidine-1-carbonyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 113005850
4-(3-methylpiperidine-1-carbonyl)-N-[2-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 109150093
N-(4-chloro-2-methylphenyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109150076
[5-[2-chloro-5-(trifluoromethyl)anilino]pyrazin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 109288746
(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[4-(trifluoromethyl)anilino]butan-1-one
CID 58834426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one (CID 55939670) is (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one is CC1CCCN(C(=O)C2CCN(C(=O)[C@@H](Nc3ccc(C(F)(F)F)cc3Cl)C(C)C)CC2)C1.
What is the InChIKey of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The InChIKey is INFNWKQVUOKKSH-MRNPHLECSA-N. The full InChI is InChI=1S/C24H33ClF3N3O2/c1-15(2)21(29-20-7-6-18(13-19(20)25)24(26,27)28)23(33)30-11-8-17(9-12-30)22(32)31-10-4-5-16(3)14-31/h6-7,13,15-17,21,29H,4-5,8-12,14H2,1-3H3/t16?,21-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one?
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one has a molecular weight of 487.99 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 55939670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).