tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate

C25H30F3N3O3 — CID 175462719

IUPACtert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate
SMILESCc1nccc(C(F)(F)F)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCC2)cc1
InChIInChI=1S/C25H30F3N3O3/c1-15-20(19(13-14-29-15)25(26,27)28)16-9-11-18(12-10-16)30-22(32)21(17-7-5-6-8-17)31-23(33)34-24(2,3)4/h9-14,17,21H,5-8H2,1-4H3,(H,30,32)(H,31,33)/t21-/m0/s1
InChIKeyNKALHLCPTGLYBM-NRFANRHFSA-N
MW477.53 g/mol
LogP6.10
Rot. Bonds5

About tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate (PubChem CID 175462719) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate
PubChem CID175462719
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Nametert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate
SMILESCc1nccc(C(F)(F)F)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCC2)cc1
InChIInChI=1S/C25H30F3N3O3/c1-15-20(19(13-14-29-15)25(26,27)28)16-9-11-18(12-10-16)30-22(32)21(17-7-5-6-8-17)31-23(33)34-24(2,3)4/h9-14,17,21H,5-8H2,1-4H3,(H,30,32)(H,31,33)/t21-/m0/s1
InChIKeyNKALHLCPTGLYBM-NRFANRHFSA-N
XLogP6.10
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 170425392
tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 175462787
(2S)-2-amino-2-cyclopentyl-N-[4-(2,4-dimethyl-3-pyridinyl)phenyl]acetamide
CID 175462730
tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate
CID 167525679
tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 170425348
tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
CID 167525659
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 175865863
N-[1-cycloheptyl-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170425451
tert-butyl N-[1-cyclobutyl-2-(2-methylhydrazinyl)-2-oxoethyl]carbamate
CID 116849479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate (CID 175462719) is tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate is Cc1nccc(C(F)(F)F)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCC2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is NKALHLCPTGLYBM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-15-20(19(13-14-29-15)25(26,27)28)16-9-11-18(12-10-16)30-22(32)21(17-7-5-6-8-17)31-23(33)34-24(2,3)4/h9-14,17,21H,5-8H2,1-4H3,(H,30,32)(H,31,33)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 477.53 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 175462719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).