1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea

C17H22F3N3O5 — CID 10001324

IUPAC1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea
SMILESCCCN1C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H]1CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O5/c1-2-7-23-11(12(24)13(25)14(26)15(23)27)8-21-16(28)22-10-5-3-9(4-6-10)17(18,19)20/h3-6,11-14,24-26H,2,7-8H2,1H3,(H2,21,22,28)/t11-,12-,13-,14-/m1/s1
InChIKeyKPBOQNFGZYAGTR-AAVRWANBSA-N
MW405.37 g/mol
LogP0.53
Rot. Bonds5

About 1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea

1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea (PubChem CID 10001324) has the molecular formula C17H22F3N3O5 and a molecular weight of 405.37 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea
PubChem CID10001324
Molecular FormulaC17H22F3N3O5
Molecular Weight405.37 g/mol
Exact Mass405.15
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea
SMILESCCCN1C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H]1CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O5/c1-2-7-23-11(12(24)13(25)14(26)15(23)27)8-21-16(28)22-10-5-3-9(4-6-10)17(18,19)20/h3-6,11-14,24-26H,2,7-8H2,1H3,(H2,21,22,28)/t11-,12-,13-,14-/m1/s1
InChIKeyKPBOQNFGZYAGTR-AAVRWANBSA-N
XLogP0.53
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 61314990
1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
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CID 90499492
1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
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4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
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1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 47032195
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea (CID 10001324) is 1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea is CCCN1C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H]1CNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea?
The InChIKey is KPBOQNFGZYAGTR-AAVRWANBSA-N. The full InChI is InChI=1S/C17H22F3N3O5/c1-2-7-23-11(12(24)13(25)14(26)15(23)27)8-21-16(28)22-10-5-3-9(4-6-10)17(18,19)20/h3-6,11-14,24-26H,2,7-8H2,1H3,(H2,21,22,28)/t11-,12-,13-,14-/m1/s1.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea?
1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea has a molecular weight of 405.37 g/mol, XLogP of 0.53, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-oxo-1-propylpiperidin-2-yl]methyl]urea is sourced from PubChem (CID 10001324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).