1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C14H26F3N3O2 — CID 111454527

IUPAC1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCC(O)CC(C)CNC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N3O2/c1-10(5-11(2)21)6-18-13(22)19-7-12-3-4-20(8-12)9-14(15,16)17/h10-12,21H,3-9H2,1-2H3,(H2,18,19,22)
InChIKeyTWJZCLQTMMDUGQ-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.58
Rot. Bonds7

About 1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 111454527) has the molecular formula C14H26F3N3O2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID111454527
Molecular FormulaC14H26F3N3O2
Molecular Weight325.38 g/mol
Exact Mass325.20
IUPAC Name1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCC(O)CC(C)CNC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N3O2/c1-10(5-11(2)21)6-18-13(22)19-7-12-3-4-20(8-12)9-14(15,16)17/h10-12,21H,3-9H2,1-2H3,(H2,18,19,22)
InChIKeyTWJZCLQTMMDUGQ-UHFFFAOYSA-N
XLogP1.58
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111121003
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
5-amino-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 104684171
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 50989385
2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide
CID 62472672
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111125434
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090578
5-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 82014093
2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912183
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111125433
1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 86886163

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 111454527) is 1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CC(O)CC(C)CNC(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is TWJZCLQTMMDUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O2/c1-10(5-11(2)21)6-18-13(22)19-7-12-3-4-20(8-12)9-14(15,16)17/h10-12,21H,3-9H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 325.38 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 111454527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).