1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea

C24H32F3N3O3 — CID 54649167

IUPAC1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
SMILESCO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO
InChIInChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17-,23+/m1/s1
InChIKeyFEKMHVLVYAIVTJ-QZMQVMSPSA-N
MW467.53 g/mol
LogP4.10
Rot. Bonds11

About 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea

1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea (PubChem CID 54649167) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
PubChem CID54649167
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
SMILESCO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO
InChIInChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17-,23+/m1/s1
InChIKeyFEKMHVLVYAIVTJ-QZMQVMSPSA-N
XLogP4.10
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea with MolForge

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Related Compounds

1-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2R)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54649004
3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea
CID 54649239
1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
CID 54649187
1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54649058
3-(4-fluorophenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111112642
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
CID 62012083
4-amino-1-[(2,5-difluorophenyl)methyl-methylamino]butan-2-ol
CID 117039211
2-[butan-2-yl-[(4-fluorophenyl)carbamoyl]amino]acetic acid
CID 60828601
2-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-3-methylbutan-1-ol
CID 115252142
1-[(2,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 32528960
5-[(2,5-difluorophenyl)methyl-methylamino]pentan-2-one
CID 115236590

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea (CID 54649167) is 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea is CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO.
What is the InChIKey of 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea?
The InChIKey is FEKMHVLVYAIVTJ-QZMQVMSPSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17-,23+/m1/s1.
What are the key properties of 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea?
1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea has a molecular weight of 467.53 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 54649167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).