1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea

C15H22F2N2O2 — CID 99856797

IUPAC1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)N[C@H](c1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C15H22F2N2O2/c1-4-11(8-20)18-15(21)19-14(9(2)3)10-5-6-12(16)13(17)7-10/h5-7,9,11,14,20H,4,8H2,1-3H3,(H2,18,19,21)/t11-,14-/m0/s1
InChIKeyIAOAVFLOQKHKMI-FZMZJTMJSA-N
MW300.35 g/mol
LogP2.73
Rot. Bonds6

About 1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea

1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea (PubChem CID 99856797) has the molecular formula C15H22F2N2O2 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
PubChem CID99856797
Molecular FormulaC15H22F2N2O2
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)N[C@H](c1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C15H22F2N2O2/c1-4-11(8-20)18-15(21)19-14(9(2)3)10-5-6-12(16)13(17)7-10/h5-7,9,11,14,20H,4,8H2,1-3H3,(H2,18,19,21)/t11-,14-/m0/s1
InChIKeyIAOAVFLOQKHKMI-FZMZJTMJSA-N
XLogP2.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
(2S)-2-[[(1R)-1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol
CID 99777285
1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 110901106
1-[1-(3,5-dimethylphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 111108490
N-[1-(3,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 78778244
3-(3,4-difluorophenyl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43427720
1-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-pentan-3-ylurea
CID 109389622
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919914
1-[(2S)-1-(3-fluorophenyl)propan-2-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 99856761
2,6-difluoro-N-(1-hydroxybutan-2-yl)-3-methylbenzamide
CID 82815553
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110922317
ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate
CID 11334430

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea (CID 99856797) is 1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea is CC[C@@H](CO)NC(=O)N[C@H](c1ccc(F)c(F)c1)C(C)C.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The InChIKey is IAOAVFLOQKHKMI-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H22F2N2O2/c1-4-11(8-20)18-15(21)19-14(9(2)3)10-5-6-12(16)13(17)7-10/h5-7,9,11,14,20H,4,8H2,1-3H3,(H2,18,19,21)/t11-,14-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
1-[(1S)-1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea has a molecular weight of 300.35 g/mol, XLogP of 2.73, 6 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)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 99856797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).