1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea

C14H19F3N2O4 — CID 94744564

IUPAC1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea
SMILESCOC[C@H](C)NC(=O)NC[C@@H](O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2O4/c1-9(8-22-2)19-13(21)18-7-12(20)10-3-5-11(6-4-10)23-14(15,16)17/h3-6,9,12,20H,7-8H2,1-2H3,(H2,18,19,21)/t9-,12+/m0/s1
InChIKeyXNENIBOTDWAWDW-JOYOIKCWSA-N
MW336.31 g/mol
LogP1.95
Rot. Bonds7

About 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea

1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea (PubChem CID 94744564) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea
PubChem CID94744564
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea
SMILESCOC[C@H](C)NC(=O)NC[C@@H](O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2O4/c1-9(8-22-2)19-13(21)18-7-12(20)10-3-5-11(6-4-10)23-14(15,16)17/h3-6,9,12,20H,7-8H2,1-2H3,(H2,18,19,21)/t9-,12+/m0/s1
InChIKeyXNENIBOTDWAWDW-JOYOIKCWSA-N
XLogP1.95
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(1-methoxypropan-2-yl)urea
CID 111108807
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237399
1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea
CID 94773819
1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(3-methyl-2-pyridinyl)urea
CID 48953077
1-[(2R)-2-hydroxy-2-naphthalen-2-ylethyl]-3-[(2S)-4-methoxybutan-2-yl]urea
CID 95190317
2-(4-bromophenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 49089872
4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid
CID 122011640
5-hydroxy-3-methyl-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
CID 62941484
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 49090041
N-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 99853223
N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 95368340
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 55750628

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea?
The IUPAC name of 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea (CID 94744564) is 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea is COC[C@H](C)NC(=O)NC[C@@H](O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea?
The InChIKey is XNENIBOTDWAWDW-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-9(8-22-2)19-13(21)18-7-12(20)10-3-5-11(6-4-10)23-14(15,16)17/h3-6,9,12,20H,7-8H2,1-2H3,(H2,18,19,21)/t9-,12+/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea?
1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea has a molecular weight of 336.31 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea is sourced from PubChem (CID 94744564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).