[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C19H24ClF3N2O3 — CID 7564280

IUPAC[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)NC1CCCC1
InChIInChI=1S/C19H24ClF3N2O3/c1-11(2)17(18(27)28-10-16(26)24-13-5-3-4-6-13)25-15-8-7-12(9-14(15)20)19(21,22)23/h7-9,11,13,17,25H,3-6,10H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyYOSQIJIXGBXCBW-KRWDZBQOSA-N
MW420.86 g/mol
LogP4.40
Rot. Bonds7

About [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 7564280) has the molecular formula C19H24ClF3N2O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID7564280
Molecular FormulaC19H24ClF3N2O3
Molecular Weight420.86 g/mol
Exact Mass420.14
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)NC1CCCC1
InChIInChI=1S/C19H24ClF3N2O3/c1-11(2)17(18(27)28-10-16(26)24-13-5-3-4-6-13)25-15-8-7-12(9-14(15)20)19(21,22)23/h7-9,11,13,17,25H,3-6,10H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyYOSQIJIXGBXCBW-KRWDZBQOSA-N
XLogP4.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate with MolForge

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 2997527
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
CID 119388228
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 2100028
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
1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 88596687
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 24577563
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide
CID 25485565
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 55939670
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 116508638
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 25421348
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 7564280) is [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is YOSQIJIXGBXCBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24ClF3N2O3/c1-11(2)17(18(27)28-10-16(26)24-13-5-3-4-6-13)25-15-8-7-12(9-14(15)20)19(21,22)23/h7-9,11,13,17,25H,3-6,10H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 420.86 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 7564280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).