1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H30F3N7O3 — CID 66686558

IUPAC1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)c1nnc(C2CCC(NC(=O)NCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)o1
InChIInChI=1S/C25H30F3N7O3/c1-15(2)22-32-33-23(38-22)16-8-10-17(11-9-16)31-24(37)30-13-12-29-21(36)19-14-35(18-6-4-3-5-7-18)34-20(19)25(26,27)28/h3-7,14-17H,8-13H2,1-2H3,(H,29,36)(H2,30,31,37)
InChIKeyXLJXPCMGYTXPGJ-UHFFFAOYSA-N
MW533.56 g/mol
LogP4.15
Rot. Bonds8

About 1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 66686558) has the molecular formula C25H30F3N7O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is 1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID66686558
Molecular FormulaC25H30F3N7O3
Molecular Weight533.56 g/mol
Exact Mass533.24
IUPAC Name1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)c1nnc(C2CCC(NC(=O)NCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)o1
InChIInChI=1S/C25H30F3N7O3/c1-15(2)22-32-33-23(38-22)16-8-10-17(11-9-16)31-24(37)30-13-12-29-21(36)19-14-35(18-6-4-3-5-7-18)34-20(19)25(26,27)28/h3-7,14-17H,8-13H2,1-2H3,(H,29,36)(H2,30,31,37)
InChIKeyXLJXPCMGYTXPGJ-UHFFFAOYSA-N
XLogP4.15
TPSA126.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 66686558) is 1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)c1nnc(C2CCC(NC(=O)NCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)o1.
What is the InChIKey of 1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XLJXPCMGYTXPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c1-15(2)22-32-33-23(38-22)16-8-10-17(11-9-16)31-24(37)30-13-12-29-21(36)19-14-35(18-6-4-3-5-7-18)34-20(19)25(26,27)28/h3-7,14-17H,8-13H2,1-2H3,(H,29,36)(H2,30,31,37).
What are the key properties of 1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[2-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamoylamino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 66686558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).