1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C16H21F3N2O2 — CID 111504256

IUPAC1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCC1(CO)CCCC1NC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O2/c1-15(10-22)8-2-3-13(15)21-14(23)20-9-11-4-6-12(7-5-11)16(17,18)19/h4-7,13,22H,2-3,8-10H2,1H3,(H2,20,21,23)
InChIKeyMCIGNIFZWREIRF-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.06
Rot. Bonds4

About 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 111504256) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID111504256
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCC1(CO)CCCC1NC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O2/c1-15(10-22)8-2-3-13(15)21-14(23)20-9-11-4-6-12(7-5-11)16(17,18)19/h4-7,13,22H,2-3,8-10H2,1H3,(H2,20,21,23)
InChIKeyMCIGNIFZWREIRF-UHFFFAOYSA-N
XLogP3.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111504585
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 111472755
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[(3-methoxyphenyl)methyl]urea
CID 111486882
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(3-phenylpropyl)urea
CID 111503849
1-(2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110933203
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 111504669
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[(2-phenylcyclopropyl)methyl]urea
CID 111506232
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2-phenylmethoxyethyl)urea
CID 111619157
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 111505115
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2-methoxy-2-methylpropyl)urea
CID 111508607
1-(2,2-dimethylcyclopentyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111841148
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111504618

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 111504256) is 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is CC1(CO)CCCC1NC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is MCIGNIFZWREIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-15(10-22)8-2-3-13(15)21-14(23)20-9-11-4-6-12(7-5-11)16(17,18)19/h4-7,13,22H,2-3,8-10H2,1H3,(H2,20,21,23).
What are the key properties of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 330.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 111504256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).