1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea

C16H21F3N2O2 — CID 99858997

IUPAC1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea
SMILESCc1cccc([C@@H](NC(=O)NC[C@@H]2CC[C@@H](O)C2)C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O2/c1-10-3-2-4-12(7-10)14(16(17,18)19)21-15(23)20-9-11-5-6-13(22)8-11/h2-4,7,11,13-14,22H,5-6,8-9H2,1H3,(H2,20,21,23)/t11-,13-,14-/m1/s1
InChIKeyISAGGUZUWPIFSH-MRVWCRGKSA-N
MW330.35 g/mol
LogP3.06
Rot. Bonds4

About 1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea

1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea (PubChem CID 99858997) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea
PubChem CID99858997
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea
SMILESCc1cccc([C@@H](NC(=O)NC[C@@H]2CC[C@@H](O)C2)C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O2/c1-10-3-2-4-12(7-10)14(16(17,18)19)21-15(23)20-9-11-5-6-13(22)8-11/h2-4,7,11,13-14,22H,5-6,8-9H2,1H3,(H2,20,21,23)/t11-,13-,14-/m1/s1
InChIKeyISAGGUZUWPIFSH-MRVWCRGKSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea?
The IUPAC name of 1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea (CID 99858997) is 1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea?
The canonical SMILES for 1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea is Cc1cccc([C@@H](NC(=O)NC[C@@H]2CC[C@@H](O)C2)C(F)(F)F)c1.
What is the InChIKey of 1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea?
The InChIKey is ISAGGUZUWPIFSH-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-10-3-2-4-12(7-10)14(16(17,18)19)21-15(23)20-9-11-5-6-13(22)8-11/h2-4,7,11,13-14,22H,5-6,8-9H2,1H3,(H2,20,21,23)/t11-,13-,14-/m1/s1.
What are the key properties of 1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea?
1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]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-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea is sourced from PubChem (CID 99858997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).