1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H30F3N5O3 — CID 66687095

IUPAC1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCC(C(=O)N2CCCC2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C25H30F3N5O3/c26-25(27,28)21-20(16-33(31-21)19-6-2-1-3-7-19)23(35)30-13-12-29-22(34)17-8-10-18(11-9-17)24(36)32-14-4-5-15-32/h1-3,6-7,16-18H,4-5,8-15H2,(H,29,34)(H,30,35)
InChIKeyIQXLSNWVPUKIIU-UHFFFAOYSA-N
MW505.54 g/mol
LogP3.17
Rot. Bonds7

About 1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 66687095) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID66687095
Molecular FormulaC25H30F3N5O3
Molecular Weight505.54 g/mol
Exact Mass505.23
IUPAC Name1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCC(C(=O)N2CCCC2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C25H30F3N5O3/c26-25(27,28)21-20(16-33(31-21)19-6-2-1-3-7-19)23(35)30-13-12-29-22(34)17-8-10-18(11-9-17)24(36)32-14-4-5-15-32/h1-3,6-7,16-18H,4-5,8-15H2,(H,29,34)(H,30,35)
InChIKeyIQXLSNWVPUKIIU-UHFFFAOYSA-N
XLogP3.17
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686507
N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66694044
4-(cyclohexanecarbonylamino)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66694052
1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide
CID 66687143
4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66686364
4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66687134
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 66686827
N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66693818
N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66686657
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 66687031

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 66687095) is 1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCNC(=O)C1CCC(C(=O)N2CCCC2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is IQXLSNWVPUKIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c26-25(27,28)21-20(16-33(31-21)19-6-2-1-3-7-19)23(35)30-13-12-29-22(34)17-8-10-18(11-9-17)24(36)32-14-4-5-15-32/h1-3,6-7,16-18H,4-5,8-15H2,(H,29,34)(H,30,35).
What are the key properties of 1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 66687095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).