1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea

C16H21F3N2O3 — CID 129424758

IUPAC1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea
SMILESC[C@H](NC(=O)N[C@@H]1COC[C@H]1O)[C@@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-9(11-5-3-4-6-12(11)16(17,18)19)10(2)20-15(23)21-13-7-24-8-14(13)22/h3-6,9-10,13-14,22H,7-8H2,1-2H3,(H2,20,21,23)/t9-,10+,13-,14-/m1/s1
InChIKeyWMDFCCKAYMQOEJ-RDBQEKCUSA-N
MW346.35 g/mol
LogP2.26
Rot. Bonds4

About 1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea

1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea (PubChem CID 129424758) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea
PubChem CID129424758
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea
SMILESC[C@H](NC(=O)N[C@@H]1COC[C@H]1O)[C@@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-9(11-5-3-4-6-12(11)16(17,18)19)10(2)20-15(23)21-13-7-24-8-14(13)22/h3-6,9-10,13-14,22H,7-8H2,1-2H3,(H2,20,21,23)/t9-,10+,13-,14-/m1/s1
InChIKeyWMDFCCKAYMQOEJ-RDBQEKCUSA-N
XLogP2.26
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea?
The IUPAC name of 1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea (CID 129424758) is 1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea?
The canonical SMILES for 1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea is C[C@H](NC(=O)N[C@@H]1COC[C@H]1O)[C@@H](C)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea?
The InChIKey is WMDFCCKAYMQOEJ-RDBQEKCUSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-9(11-5-3-4-6-12(11)16(17,18)19)10(2)20-15(23)21-13-7-24-8-14(13)22/h3-6,9-10,13-14,22H,7-8H2,1-2H3,(H2,20,21,23)/t9-,10+,13-,14-/m1/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea?
1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea has a molecular weight of 346.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea is sourced from PubChem (CID 129424758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).