tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate

C27H35ClN2O3 — CID 134382059

IUPACtert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate
SMILESCC(C)c1ccc(CNC(=O)OC(C)(C)C)nc1C(=O)C1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35ClN2O3/c1-17(2)23-15-14-22(16-29-26(32)33-27(3,4)5)30-24(23)25(31)20-8-6-18(7-9-20)19-10-12-21(28)13-11-19/h10-15,17-18,20H,6-9,16H2,1-5H3,(H,29,32)
InChIKeyKSCBHQJFHYZZOK-UHFFFAOYSA-N
MW471.04 g/mol
LogP7.04
Rot. Bonds6

About tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate

tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate (PubChem CID 134382059) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate
PubChem CID134382059
Molecular FormulaC27H35ClN2O3
Molecular Weight471.04 g/mol
Exact Mass470.23
IUPAC Nametert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate
SMILESCC(C)c1ccc(CNC(=O)OC(C)(C)C)nc1C(=O)C1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H35ClN2O3/c1-17(2)23-15-14-22(16-29-26(32)33-27(3,4)5)30-24(23)25(31)20-8-6-18(7-9-20)19-10-12-21(28)13-11-19/h10-15,17-18,20H,6-9,16H2,1-5H3,(H,29,32)
InChIKeyKSCBHQJFHYZZOK-UHFFFAOYSA-N
XLogP7.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[5-cyclopropyl-6-(4-phenylcyclohexanecarbonyl)-2-pyridinyl]methyl]carbamate
CID 134381262
tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate
CID 150960569
tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate
CID 134381173
tert-butyl N-[[5-cyclopropyl-6-[4-[6-(oxetan-3-yloxy)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate
CID 155456100
tert-butyl N-[[5-cyclopropyl-6-(4-quinolin-5-ylcyclohexanecarbonyl)-2-pyridinyl]methyl]carbamate
CID 134381452
[4-(4-chlorophenyl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone
CID 159396738
[6-(2-aminoiodanuidylethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-chlorophenyl)cyclohexyl]methanone
CID 153313601
tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate
CID 178054648
tert-butyl N-[[6-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate
CID 134328701
tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 97071961
tert-butyl N-[2-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 98794878
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate (CID 134382059) is tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate is CC(C)c1ccc(CNC(=O)OC(C)(C)C)nc1C(=O)C1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate?
The InChIKey is KSCBHQJFHYZZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O3/c1-17(2)23-15-14-22(16-29-26(32)33-27(3,4)5)30-24(23)25(31)20-8-6-18(7-9-20)19-10-12-21(28)13-11-19/h10-15,17-18,20H,6-9,16H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate has a molecular weight of 471.04 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 134382059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).