1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea

C29H28F6N2O3 — CID 59192651

IUPAC1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
SMILESO=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)NC1CCCC1
InChIInChI=1S/C29H28F6N2O3/c30-28(31,32)39-24-14-6-10-21(16-24)27(18-20-8-2-1-3-9-20,19-36-26(38)37-23-12-4-5-13-23)22-11-7-15-25(17-22)40-29(33,34)35/h1-3,6-11,14-17,23H,4-5,12-13,18-19H2,(H2,36,37,38)
InChIKeyRZVTVSXJUBSOKF-UHFFFAOYSA-N
MW566.54 g/mol
LogP7.25
Rot. Bonds9

About 1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea

1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea (PubChem CID 59192651) has the molecular formula C29H28F6N2O3 and a molecular weight of 566.54 g/mol. Its IUPAC name is 1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
PubChem CID59192651
Molecular FormulaC29H28F6N2O3
Molecular Weight566.54 g/mol
Exact Mass566.20
IUPAC Name1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
SMILESO=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)NC1CCCC1
InChIInChI=1S/C29H28F6N2O3/c30-28(31,32)39-24-14-6-10-21(16-24)27(18-20-8-2-1-3-9-20,19-36-26(38)37-23-12-4-5-13-23)22-11-7-15-25(17-22)40-29(33,34)35/h1-3,6-11,14-17,23H,4-5,12-13,18-19H2,(H2,36,37,38)
InChIKeyRZVTVSXJUBSOKF-UHFFFAOYSA-N
XLogP7.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 72539575
1-[(3R)-2-oxooxolan-3-yl]-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192897
2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid
CID 59458652
3,3,3-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 24956819
1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89266013
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide
CID 72539559
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea;2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1,3-thiazole-5-carboxamide;4-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)benzamide;2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 158435687
4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 24952899
4-chloro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266060

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea?
The IUPAC name of 1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea (CID 59192651) is 1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea is O=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea?
The InChIKey is RZVTVSXJUBSOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N2O3/c30-28(31,32)39-24-14-6-10-21(16-24)27(18-20-8-2-1-3-9-20,19-36-26(38)37-23-12-4-5-13-23)22-11-7-15-25(17-22)40-29(33,34)35/h1-3,6-11,14-17,23H,4-5,12-13,18-19H2,(H2,36,37,38).
What are the key properties of 1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea?
1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea has a molecular weight of 566.54 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea is sourced from PubChem (CID 59192651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).