[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate

C33H36FN3O4 — CID 90984041

IUPAC[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate
SMILESNC(=O)C1(OC(=O)c2ccc(-c3ccccc3)cn2)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C33H36FN3O4/c34-28-9-6-25(7-10-28)30(38)26-15-20-37(21-16-26)19-14-23-12-17-33(18-13-23,32(35)40)41-31(39)29-11-8-27(22-36-29)24-4-2-1-3-5-24/h1-11,22-23,26H,12-21H2,(H2,35,40)
InChIKeyBMGDDBSBFFOGQO-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.44
Rot. Bonds9

About [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate

[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate (PubChem CID 90984041) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate
PubChem CID90984041
Molecular FormulaC33H36FN3O4
Molecular Weight557.67 g/mol
Exact Mass557.27
IUPAC Name[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate
SMILESNC(=O)C1(OC(=O)c2ccc(-c3ccccc3)cn2)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C33H36FN3O4/c34-28-9-6-25(7-10-28)30(38)26-15-20-37(21-16-26)19-14-23-12-17-33(18-13-23,32(35)40)41-31(39)29-11-8-27(22-36-29)24-4-2-1-3-5-24/h1-11,22-23,26H,12-21H2,(H2,35,40)
InChIKeyBMGDDBSBFFOGQO-UHFFFAOYSA-N
XLogP5.44
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-Adamantyl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477200
Methyl 5-[4-[cyclopropyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 89995616
(2-Oxo-1,2-diphenylethyl) pyridine-2-carboxylate
CID 3254218
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide
CID 10791691
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-oxo-5-phenylpyrano[3,4-b]pyridine-6-carboxamide
CID 12967341
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide
CID 17818938
Cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
CID 21333349
Cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate
CID 21333386
4-(4-Fluorophenyl)-3-[[2-[(pyridine-2-carbonylamino)methyl]phenyl]methoxy]piperidine-1-carboxylic acid
CID 22126714
Tert-butyl 4-(4-fluorophenyl)-3-[[2-[(pyridine-2-carbonylamino)methyl]phenyl]methoxy]piperidine-1-carboxylate
CID 53640864
Cyanomethyl 5-[bis(2-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
CID 53728162
Cyanomethyl 5-[bis(4-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
CID 53785166

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate (CID 90984041) is [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate is NC(=O)C1(OC(=O)c2ccc(-c3ccccc3)cn2)CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate?
The InChIKey is BMGDDBSBFFOGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O4/c34-28-9-6-25(7-10-28)30(38)26-15-20-37(21-16-26)19-14-23-12-17-33(18-13-23,32(35)40)41-31(39)29-11-8-27(22-36-29)24-4-2-1-3-5-24/h1-11,22-23,26H,12-21H2,(H2,35,40).
What are the key properties of [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate?
[1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 5-phenylpyridine-2-carboxylate is sourced from PubChem (CID 90984041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).