1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea

C14H23F3N2O2 — CID 99858692

IUPAC1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NC[C@H]1CC[C@@H](O)C1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O2/c15-14(16,17)10-2-4-11(5-3-10)19-13(21)18-8-9-1-6-12(20)7-9/h9-12,20H,1-8H2,(H2,18,19,21)/t9-,10?,11?,12+/m0/s1
InChIKeyFAHDQYPIMQIJRZ-WNYYMSAVSA-N
MW308.34 g/mol
LogP2.57
Rot. Bonds3

About 1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea

1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 99858692) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID99858692
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NC[C@H]1CC[C@@H](O)C1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O2/c15-14(16,17)10-2-4-11(5-3-10)19-13(21)18-8-9-1-6-12(20)7-9/h9-12,20H,1-8H2,(H2,18,19,21)/t9-,10?,11?,12+/m0/s1
InChIKeyFAHDQYPIMQIJRZ-WNYYMSAVSA-N
XLogP2.57
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 99858692) is 1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea is O=C(NC[C@H]1CC[C@@H](O)C1)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is FAHDQYPIMQIJRZ-WNYYMSAVSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c15-14(16,17)10-2-4-11(5-3-10)19-13(21)18-8-9-1-6-12(20)7-9/h9-12,20H,1-8H2,(H2,18,19,21)/t9-,10?,11?,12+/m0/s1.
What are the key properties of 1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 308.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3R)-3-hydroxycyclopentyl]methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 99858692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).