tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate

C25H30ClF2N3O3 — CID 175462787

IUPACtert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCc1nccc(Cl)c1-c1cc(F)c(NC(=O)C(NC(=O)OC(C)(C)C)C2CCCCC2)cc1F
InChIInChI=1S/C25H30ClF2N3O3/c1-14-21(17(26)10-11-29-14)16-12-19(28)20(13-18(16)27)30-23(32)22(15-8-6-5-7-9-15)31-24(33)34-25(2,3)4/h10-13,15,22H,5-9H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyJXZCNPIVHQUVOH-UHFFFAOYSA-N
MW493.98 g/mol
LogP6.40
Rot. Bonds5

About tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 175462787) has the molecular formula C25H30ClF2N3O3 and a molecular weight of 493.98 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID175462787
Molecular FormulaC25H30ClF2N3O3
Molecular Weight493.98 g/mol
Exact Mass493.19
IUPAC Nametert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCc1nccc(Cl)c1-c1cc(F)c(NC(=O)C(NC(=O)OC(C)(C)C)C2CCCCC2)cc1F
InChIInChI=1S/C25H30ClF2N3O3/c1-14-21(17(26)10-11-29-14)16-12-19(28)20(13-18(16)27)30-23(32)22(15-8-6-5-7-9-15)31-24(33)34-25(2,3)4/h10-13,15,22H,5-9H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyJXZCNPIVHQUVOH-UHFFFAOYSA-N
XLogP6.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.98
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate
CID 175462719
methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate
CID 154618364
tert-butyl N-[(1R)-2-[3-(4-chlorophenyl)propylamino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 176577409
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-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate
CID 155024937
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
tert-butyl N-[5-(cyclohexylamino)-2-fluorophenyl]carbamate
CID 107240679
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
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
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
2-methylbutan-2-yl N-[(1R)-1-cyclohexyl-2-(2-methylanilino)-2-oxoethyl]carbamate;molecular hydrogen
CID 142869172
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate (CID 175462787) is tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate is Cc1nccc(Cl)c1-c1cc(F)c(NC(=O)C(NC(=O)OC(C)(C)C)C2CCCCC2)cc1F.
What is the InChIKey of tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is JXZCNPIVHQUVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N3O3/c1-14-21(17(26)10-11-29-14)16-12-19(28)20(13-18(16)27)30-23(32)22(15-8-6-5-7-9-15)31-24(33)34-25(2,3)4/h10-13,15,22H,5-9H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 493.98 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 175462787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).