1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea

C23H21F6N3O3 — CID 59459215

IUPAC1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea
SMILESN#CCC(NC(=O)NC1CCCC1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H21F6N3O3/c24-22(25,26)34-18-9-3-5-15(13-18)21(11-12-30,32-20(33)31-17-7-1-2-8-17)16-6-4-10-19(14-16)35-23(27,28)29/h3-6,9-10,13-14,17H,1-2,7-8,11H2,(H2,31,32,33)
InChIKeySKBSFFNBCSAPKS-UHFFFAOYSA-N
MW501.43 g/mol
LogP5.88
Rot. Bonds7

About 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea

1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea (PubChem CID 59459215) has the molecular formula C23H21F6N3O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea
PubChem CID59459215
Molecular FormulaC23H21F6N3O3
Molecular Weight501.43 g/mol
Exact Mass501.15
IUPAC Name1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea
SMILESN#CCC(NC(=O)NC1CCCC1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H21F6N3O3/c24-22(25,26)34-18-9-3-5-15(13-18)21(11-12-30,32-20(33)31-17-7-1-2-8-17)16-6-4-10-19(14-16)35-23(27,28)29/h3-6,9-10,13-14,17H,1-2,7-8,11H2,(H2,31,32,33)
InChIKeySKBSFFNBCSAPKS-UHFFFAOYSA-N
XLogP5.88
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid
CID 59458652
1-cyclopentyl-3-[2-(3-methyl-1,2-oxazol-5-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 23582339
1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 23582398
1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 71128001
1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192651
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920821
1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea
CID 59458372
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921131
N-(4-aminocycloheptyl)-3-(trifluoromethoxy)benzamide
CID 69105937
2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4050122
2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971356
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 18274282

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea?
The IUPAC name of 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea (CID 59459215) is 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea is N#CCC(NC(=O)NC1CCCC1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea?
The InChIKey is SKBSFFNBCSAPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O3/c24-22(25,26)34-18-9-3-5-15(13-18)21(11-12-30,32-20(33)31-17-7-1-2-8-17)16-6-4-10-19(14-16)35-23(27,28)29/h3-6,9-10,13-14,17H,1-2,7-8,11H2,(H2,31,32,33).
What are the key properties of 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea?
1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea has a molecular weight of 501.43 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea is sourced from PubChem (CID 59459215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).