tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate

C27H32ClFN2O3 — CID 150960569

IUPACtert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)c(F)c3)CC2)n1
InChIInChI=1S/C27H32ClFN2O3/c1-27(2,3)34-26(33)30-15-20-11-12-21(17-6-7-17)24(31-20)25(32)18-8-4-16(5-9-18)19-10-13-22(28)23(29)14-19/h10-14,16-18H,4-9,15H2,1-3H3,(H,30,33)
InChIKeyLLZTWVHHGZTSRA-UHFFFAOYSA-N
MW487.02 g/mol
LogP6.93
Rot. Bonds6

About tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate

tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate (PubChem CID 150960569) has the molecular formula C27H32ClFN2O3 and a molecular weight of 487.02 g/mol. Its IUPAC name is tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate
PubChem CID150960569
Molecular FormulaC27H32ClFN2O3
Molecular Weight487.02 g/mol
Exact Mass486.21
IUPAC Nametert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)c(F)c3)CC2)n1
InChIInChI=1S/C27H32ClFN2O3/c1-27(2,3)34-26(33)30-15-20-11-12-21(17-6-7-17)24(31-20)25(32)18-8-4-16(5-9-18)19-10-13-22(28)23(29)14-19/h10-14,16-18H,4-9,15H2,1-3H3,(H,30,33)
InChIKeyLLZTWVHHGZTSRA-UHFFFAOYSA-N
XLogP6.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-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-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate
CID 134381173
tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate
CID 134382059
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
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[[6-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate
CID 134328701
[6-(aminomethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-bromophenyl)cyclohexyl]methanone
CID 134381366
tert-butyl N-[(6-cyclopropyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 144734219
tert-butyl N-[2-fluoro-4-(4-methylcyclohexyl)phenyl]carbamate
CID 90960498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate (CID 150960569) is tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)c(F)c3)CC2)n1.
What is the InChIKey of tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate?
The InChIKey is LLZTWVHHGZTSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O3/c1-27(2,3)34-26(33)30-15-20-11-12-21(17-6-7-17)24(31-20)25(32)18-8-4-16(5-9-18)19-10-13-22(28)23(29)14-19/h10-14,16-18H,4-9,15H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate has a molecular weight of 487.02 g/mol, XLogP of 6.93, 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-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 150960569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).