2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide

C22H30ClF3N4O2 — CID 30736768

IUPAC2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30ClF3N4O2/c1-15-4-2-3-5-19(15)28-21(32)14-30-10-8-29(9-11-30)13-20(31)27-16-6-7-18(23)17(12-16)22(24,25)26/h6-7,12,15,19H,2-5,8-11,13-14H2,1H3,(H,27,31)(H,28,32)/t15-,19-/m0/s1
InChIKeyQDYCAAYWBHYHTF-KXBFYZLASA-N
MW474.96 g/mol
LogP3.61
Rot. Bonds6

About 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 30736768) has the molecular formula C22H30ClF3N4O2 and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID30736768
Molecular FormulaC22H30ClF3N4O2
Molecular Weight474.96 g/mol
Exact Mass474.20
IUPAC Name2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30ClF3N4O2/c1-15-4-2-3-5-19(15)28-21(32)14-30-10-8-29(9-11-30)13-20(31)27-16-6-7-18(23)17(12-16)22(24,25)26/h6-7,12,15,19H,2-5,8-11,13-14H2,1H3,(H,27,31)(H,28,32)/t15-,19-/m0/s1
InChIKeyQDYCAAYWBHYHTF-KXBFYZLASA-N
XLogP3.61
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8719210
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 31479408
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 78832352
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 60501683
N-(4-chlorophenyl)-4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]piperazine-1-carboxamide
CID 75375800
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690878
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 5090907
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868
N-(2-methylcyclohexyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 46407107
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630654
(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30725819
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 46662484

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 30736768) is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is QDYCAAYWBHYHTF-KXBFYZLASA-N. The full InChI is InChI=1S/C22H30ClF3N4O2/c1-15-4-2-3-5-19(15)28-21(32)14-30-10-8-29(9-11-30)13-20(31)27-16-6-7-18(23)17(12-16)22(24,25)26/h6-7,12,15,19H,2-5,8-11,13-14H2,1H3,(H,27,31)(H,28,32)/t15-,19-/m0/s1.
What are the key properties of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 474.96 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 30736768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).