1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C27H26F3N7O3 — CID 66685996

IUPAC1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCC(c2nnc(-c3ccccn3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C27H26F3N7O3/c28-27(29,30)22-20(16-37(36-22)19-6-2-1-3-7-19)24(39)33-15-14-32-23(38)17-9-11-18(12-10-17)25-34-35-26(40-25)21-8-4-5-13-31-21/h1-8,13,16-18H,9-12,14-15H2,(H,32,38)(H,33,39)
InChIKeyCALSUAMTCIYNJK-UHFFFAOYSA-N
MW553.55 g/mol
LogP4.16
Rot. Bonds8

About 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 66685996) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID66685996
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCC(c2nnc(-c3ccccn3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C27H26F3N7O3/c28-27(29,30)22-20(16-37(36-22)19-6-2-1-3-7-19)24(39)33-15-14-32-23(38)17-9-11-18(12-10-17)25-34-35-26(40-25)21-8-4-5-13-31-21/h1-8,13,16-18H,9-12,14-15H2,(H,32,38)(H,33,39)
InChIKeyCALSUAMTCIYNJK-UHFFFAOYSA-N
XLogP4.16
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 66685996) is 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCNC(=O)C1CCC(c2nnc(-c3ccccn3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CALSUAMTCIYNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c28-27(29,30)22-20(16-37(36-22)19-6-2-1-3-7-19)24(39)33-15-14-32-23(38)17-9-11-18(12-10-17)25-34-35-26(40-25)21-8-4-5-13-31-21/h1-8,13,16-18H,9-12,14-15H2,(H,32,38)(H,33,39).
What are the key properties of 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 553.55 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 66685996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).