N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide

C33H30F4N4O4 — CID 122486204

IUPACN-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cn3)CC2)cc1F
InChIInChI=1S/C33H30F4N4O4/c34-28-17-27(9-3-22(28)18-38)45-26-10-7-25(8-11-26)40-31(43)29-12-4-23(19-39-29)32(44)41-15-13-21(14-16-41)30(42)20-1-5-24(6-2-20)33(35,36)37/h1-6,9,12,17,19,21,25-26H,7-8,10-11,13-16H2,(H,40,43)
InChIKeySSTSEIYWEOVNLI-UHFFFAOYSA-N
MW622.62 g/mol
LogP5.97
Rot. Bonds7

About N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide

N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 122486204) has the molecular formula C33H30F4N4O4 and a molecular weight of 622.62 g/mol. Its IUPAC name is N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID122486204
Molecular FormulaC33H30F4N4O4
Molecular Weight622.62 g/mol
Exact Mass622.22
IUPAC NameN-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cn3)CC2)cc1F
InChIInChI=1S/C33H30F4N4O4/c34-28-17-27(9-3-22(28)18-38)45-26-10-7-25(8-11-26)40-31(43)29-12-4-23(19-39-29)32(44)41-15-13-21(14-16-41)30(42)20-1-5-24(6-2-20)33(35,36)37/h1-6,9,12,17,19,21,25-26H,7-8,10-11,13-16H2,(H,40,43)
InChIKeySSTSEIYWEOVNLI-UHFFFAOYSA-N
XLogP5.97
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide (CID 122486204) is N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cn3)CC2)cc1F.
What is the InChIKey of N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is SSTSEIYWEOVNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N4O4/c34-28-17-27(9-3-22(28)18-38)45-26-10-7-25(8-11-26)40-31(43)29-12-4-23(19-39-29)32(44)41-15-13-21(14-16-41)30(42)20-1-5-24(6-2-20)33(35,36)37/h1-6,9,12,17,19,21,25-26H,7-8,10-11,13-16H2,(H,40,43).
What are the key properties of N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 622.62 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-fluorophenoxy)cyclohexyl]-5-[4-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 122486204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).