1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea

C17H17F3N2O2 — CID 95587097

IUPAC1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea
SMILESC[C@H](NC(=O)NC[C@@H](O)c1cccc(F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H17F3N2O2/c1-10(11-5-6-14(19)15(20)8-11)22-17(24)21-9-16(23)12-3-2-4-13(18)7-12/h2-8,10,16,23H,9H2,1H3,(H2,21,22,24)/t10-,16+/m0/s1
InChIKeyICGNZLRFWVHSSN-MGPLVRAMSA-N
MW338.33 g/mol
LogP3.20
Rot. Bonds5

About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea (PubChem CID 95587097) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea
PubChem CID95587097
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea
SMILESC[C@H](NC(=O)NC[C@@H](O)c1cccc(F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H17F3N2O2/c1-10(11-5-6-14(19)15(20)8-11)22-17(24)21-9-16(23)12-3-2-4-13(18)7-12/h2-8,10,16,23H,9H2,1H3,(H2,21,22,24)/t10-,16+/m0/s1
InChIKeyICGNZLRFWVHSSN-MGPLVRAMSA-N
XLogP3.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea with MolForge

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Related Compounds

1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylethyl)urea
CID 110893367
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111503722
1-[1-(3-fluorophenyl)ethyl]-3-propan-2-ylurea
CID 47015065
(2S)-2-amino-N-[2-(3-fluorophenyl)-2-hydroxyethyl]propanamide
CID 119306982
(1R)-N-[1-(3,4-difluorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81368634
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1-(3,4-difluorophenyl)ethanol
CID 81370353
2-[1-(3-chlorophenyl)ethylamino]-1-(3,4-difluorophenyl)ethanol
CID 60981403
N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(2,4,5-trifluorophenyl)acetamide
CID 167863503
1-[1-(3,5-dimethylphenyl)ethyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111115244
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(furan-2-yl)ethyl]urea
CID 97248748
N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(methylamino)acetamide
CID 119755074

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea (CID 95587097) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea is C[C@H](NC(=O)NC[C@@H](O)c1cccc(F)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is ICGNZLRFWVHSSN-MGPLVRAMSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-10(11-5-6-14(19)15(20)8-11)22-17(24)21-9-16(23)12-3-2-4-13(18)7-12/h2-8,10,16,23H,9H2,1H3,(H2,21,22,24)/t10-,16+/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 338.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 95587097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).