[5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate

C27H27FN2O3 — CID 175210831

IUPAC[5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate
SMILESNC(=O)OCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(F)c4ccccc34)CC2)n1
InChIInChI=1S/C27H27FN2O3/c28-24-14-13-20(22-3-1-2-4-23(22)24)16-7-9-18(10-8-16)26(31)25-21(17-5-6-17)12-11-19(30-25)15-33-27(29)32/h1-4,11-14,16-18H,5-10,15H2,(H2,29,32)
InChIKeyCVTGGNJTPCUKOQ-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.00
Rot. Bonds6

About [5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate

[5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate (PubChem CID 175210831) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is [5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate.

Molecular Properties

Compound Name[5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate
PubChem CID175210831
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name[5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate
SMILESNC(=O)OCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(F)c4ccccc34)CC2)n1
InChIInChI=1S/C27H27FN2O3/c28-24-14-13-20(22-3-1-2-4-23(22)24)16-7-9-18(10-8-16)26(31)25-21(17-5-6-17)12-11-19(30-25)15-33-27(29)32/h1-4,11-14,16-18H,5-10,15H2,(H2,29,32)
InChIKeyCVTGGNJTPCUKOQ-UHFFFAOYSA-N
XLogP6.00
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate
CID 138975362
Methyl 4-(4-fluorophenyl)-1-phenylisoquinoline-3-carboxylate
CID 101877035
Ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
CID 135030027
Methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate
CID 135031211
Methyl 1-[2-fluoro-5-(methylcarbamoyl)phenyl]isoquinoline-3-carboxylate
CID 176432705
Bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 1011198
methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate
CID 138975079
Methyl 1-cyclohexylisoquinoline-3-carboxylate
CID 13639225
Dimethyl 4-naphthalen-1-ylpyridine-2,6-dicarboxylate
CID 85858018
Diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate
CID 118949144
Methyl 7-fluoro-4-(4-fluorophenyl)-1-phenylisoquinoline-3-carboxylate
CID 101877034
benzyl N-[[2-[6-[(2,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]phenyl]methyl]carbamate
CID 10184725

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate?
The IUPAC name of [5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate (CID 175210831) is [5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate.
What is the SMILES notation for [5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate?
The canonical SMILES for [5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate is NC(=O)OCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(F)c4ccccc34)CC2)n1.
What is the InChIKey of [5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate?
The InChIKey is CVTGGNJTPCUKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c28-24-14-13-20(22-3-1-2-4-23(22)24)16-7-9-18(10-8-16)26(31)25-21(17-5-6-17)12-11-19(30-25)15-33-27(29)32/h1-4,11-14,16-18H,5-10,15H2,(H2,29,32).
What are the key properties of [5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate?
[5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate has a molecular weight of 446.52 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-6-[4-(4-fluoronaphthalen-1-yl)cyclohexanecarbonyl]-2-pyridinyl]methyl carbamate is sourced from PubChem (CID 175210831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).