1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea

C16H21F3N2O2 — CID 51134115

IUPAC1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
SMILESO=C(NCC1CCCC1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O2/c17-16(18,19)15(23,13-8-2-1-3-9-13)11-21-14(22)20-10-12-6-4-5-7-12/h1-3,8-9,12,23H,4-7,10-11H2,(H2,20,21,22)
InChIKeyKYPIFIUBPWPXRE-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.93
Rot. Bonds5

About 1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea

1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea (PubChem CID 51134115) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
PubChem CID51134115
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
SMILESO=C(NCC1CCCC1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O2/c17-16(18,19)15(23,13-8-2-1-3-9-13)11-21-14(22)20-10-12-6-4-5-7-12/h1-3,8-9,12,23H,4-7,10-11H2,(H2,20,21,22)
InChIKeyKYPIFIUBPWPXRE-UHFFFAOYSA-N
XLogP2.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

US11078186, Example 66
CID 153313897
Urea, (beta-hydroxyphenethyl)-
CID 212827
(R)-2-((R)-3,3-Difluoro-cyclopentyl)-2-hydroxy-2-phenyl-N-piperidin-4-ylmethyl-acetamide
CID 44309089
(R)-2-((R)-3,3-Difluoro-cyclopentyl)-2-hydroxy-2-phenyl-N-(2-piperidin-4-yl-ethyl)-acetamide
CID 44309090
US11078186, Example 67
CID 134506894
US11078186, Example 140
CID 148934598
1-[2-(3-Fluorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)urea
CID 47081485
1-[2-(2-Fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 51094201
1-[2-(3-Fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 51094206
1-[2-(4-Fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 53581747
N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclobutanecarboxamide
CID 56764194
1-Benzyl-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
CID 56764253

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The IUPAC name of 1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea (CID 51134115) is 1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea.
What is the SMILES notation for 1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The canonical SMILES for 1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea is O=C(NCC1CCCC1)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
The InChIKey is KYPIFIUBPWPXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c17-16(18,19)15(23,13-8-2-1-3-9-13)11-21-14(22)20-10-12-6-4-5-7-12/h1-3,8-9,12,23H,4-7,10-11H2,(H2,20,21,22).
What are the key properties of 1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea?
1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea has a molecular weight of 330.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea is sourced from PubChem (CID 51134115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).