1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea

C15H22F2N2O2 — CID 97218930

IUPAC1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
SMILESC[C@H](O)CC(C)(C)CNC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C15H22F2N2O2/c1-10(20)7-15(2,3)9-19-14(21)18-8-11-4-12(16)6-13(17)5-11/h4-6,10,20H,7-9H2,1-3H3,(H2,18,19,21)/t10-/m0/s1
InChIKeyHPTRSQPJIDZQKO-JTQLQIEISA-N
MW300.35 g/mol
LogP2.56
Rot. Bonds6

About 1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea

1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea (PubChem CID 97218930) has the molecular formula C15H22F2N2O2 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
PubChem CID97218930
Molecular FormulaC15H22F2N2O2
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
SMILESC[C@H](O)CC(C)(C)CNC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C15H22F2N2O2/c1-10(20)7-15(2,3)9-19-14(21)18-8-11-4-12(16)6-13(17)5-11/h4-6,10,20H,7-9H2,1-3H3,(H2,18,19,21)/t10-/m0/s1
InChIKeyHPTRSQPJIDZQKO-JTQLQIEISA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
CID 111479334
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111464717
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111603978
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111505638
1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111507570
1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111480845
N-[(3,5-difluorophenyl)methyl]-2-methylpropanamide
CID 58862460
2,5-difluoro-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111479742
1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea
CID 75371389
1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111478872
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea
CID 111506338

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea (CID 97218930) is 1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea is C[C@H](O)CC(C)(C)CNC(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea?
The InChIKey is HPTRSQPJIDZQKO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22F2N2O2/c1-10(20)7-15(2,3)9-19-14(21)18-8-11-4-12(16)6-13(17)5-11/h4-6,10,20H,7-9H2,1-3H3,(H2,18,19,21)/t10-/m0/s1.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea?
1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea has a molecular weight of 300.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea is sourced from PubChem (CID 97218930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).