1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C14H24F3N3O2 — CID 111505503

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NCC1CCCC(O)C1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H24F3N3O2/c15-14(16,17)9-20-5-4-11(8-20)19-13(22)18-7-10-2-1-3-12(21)6-10/h10-12,21H,1-9H2,(H2,18,19,22)
InChIKeyOYNPJDQQNIJUEG-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.47
Rot. Bonds4

About 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 111505503) has the molecular formula C14H24F3N3O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID111505503
Molecular FormulaC14H24F3N3O2
Molecular Weight323.36 g/mol
Exact Mass323.18
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NCC1CCCC(O)C1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H24F3N3O2/c15-14(16,17)9-20-5-4-11(8-20)19-13(22)18-7-10-2-1-3-12(21)6-10/h10-12,21H,1-9H2,(H2,18,19,22)
InChIKeyOYNPJDQQNIJUEG-UHFFFAOYSA-N
XLogP1.47
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 111505503) is 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is O=C(NCC1CCCC(O)C1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is OYNPJDQQNIJUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O2/c15-14(16,17)9-20-5-4-11(8-20)19-13(22)18-7-10-2-1-3-12(21)6-10/h10-12,21H,1-9H2,(H2,18,19,22).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 323.36 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 111505503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).