1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea

C18H27FN2O3 — CID 95969362

IUPAC1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
SMILESCC(C)[C@H](Cc1ccc(F)cc1)NC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C18H27FN2O3/c1-13(2)16(11-14-3-5-15(19)6-4-14)21-17(22)20-12-18(23)7-9-24-10-8-18/h3-6,13,16,23H,7-12H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyBHLBKUZPRGVQQT-INIZCTEOSA-N
MW338.42 g/mol
LogP2.23
Rot. Bonds6

About 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea

1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea (PubChem CID 95969362) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
PubChem CID95969362
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
SMILESCC(C)[C@H](Cc1ccc(F)cc1)NC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C18H27FN2O3/c1-13(2)16(11-14-3-5-15(19)6-4-14)21-17(22)20-12-18(23)7-9-24-10-8-18/h3-6,13,16,23H,7-12H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyBHLBKUZPRGVQQT-INIZCTEOSA-N
XLogP2.23
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea with MolForge

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Related Compounds

1-[1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111619079
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea
CID 95768873
1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea
CID 111508813
3-(4-fluorophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79039118
1-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1-phenylpropyl)urea
CID 110936500
1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 95969358
3-(4-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methylpropanamide
CID 110310309
1-[1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(3-hydroxycyclopentyl)methyl]urea
CID 91651956
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936566
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936095
1-[1-(4-tert-butylphenyl)ethyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936623
1-[(1-hydroxycyclobutyl)methyl]-3-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]urea
CID 111631492

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea (CID 95969362) is 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea is CC(C)[C@H](Cc1ccc(F)cc1)NC(=O)NCC1(O)CCOCC1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The InChIKey is BHLBKUZPRGVQQT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-13(2)16(11-14-3-5-15(19)6-4-14)21-17(22)20-12-18(23)7-9-24-10-8-18/h3-6,13,16,23H,7-12H2,1-2H3,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea?
1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea has a molecular weight of 338.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea is sourced from PubChem (CID 95969362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).