N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C29H31F3N4O3 — CID 66693818

IUPACN-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)C1CC(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1C(=O)c1ccccc1
InChIInChI=1S/C29H31F3N4O3/c1-18(2)22-15-20(16-23(22)25(37)19-9-5-3-6-10-19)27(38)33-13-14-34-28(39)24-17-36(21-11-7-4-8-12-21)35-26(24)29(30,31)32/h3-12,17-18,20,22-23H,13-16H2,1-2H3,(H,33,38)(H,34,39)
InChIKeyBSIAUYBTYRSXQK-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.92
Rot. Bonds9

About N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 66693818) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID66693818
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC NameN-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)C1CC(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1C(=O)c1ccccc1
InChIInChI=1S/C29H31F3N4O3/c1-18(2)22-15-20(16-23(22)25(37)19-9-5-3-6-10-19)27(38)33-13-14-34-28(39)24-17-36(21-11-7-4-8-12-21)35-26(24)29(30,31)32/h3-12,17-18,20,22-23H,13-16H2,1-2H3,(H,33,38)(H,34,39)
InChIKeyBSIAUYBTYRSXQK-UHFFFAOYSA-N
XLogP4.92
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 66693818) is N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)C1CC(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1C(=O)c1ccccc1.
What is the InChIKey of N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BSIAUYBTYRSXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-18(2)22-15-20(16-23(22)25(37)19-9-5-3-6-10-19)27(38)33-13-14-34-28(39)24-17-36(21-11-7-4-8-12-21)35-26(24)29(30,31)32/h3-12,17-18,20,22-23H,13-16H2,1-2H3,(H,33,38)(H,34,39).
What are the key properties of N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 66693818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).