1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

C26H32F3N3O — CID 11396995

IUPAC1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccc(F)c(F)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H32F3N3O/c27-21-9-7-18(8-10-21)14-19-4-3-13-32(16-19)17-20-5-1-2-6-25(20)31-26(33)30-22-11-12-23(28)24(29)15-22/h7-12,15,19-20,25H,1-6,13-14,16-17H2,(H2,30,31,33)/t19-,20-,25+/m0/s1
InChIKeyRKLGZRTYSTXJRW-ZYLNGJIFSA-N
MW459.56 g/mol
LogP5.74
Rot. Bonds6

About 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11396995) has the molecular formula C26H32F3N3O and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11396995
Molecular FormulaC26H32F3N3O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESO=C(Nc1ccc(F)c(F)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H32F3N3O/c27-21-9-7-18(8-10-21)14-19-4-3-13-32(16-19)17-20-5-1-2-6-25(20)31-26(33)30-22-11-12-23(28)24(29)15-22/h7-12,15,19-20,25H,1-6,13-14,16-17H2,(H2,30,31,33)/t19-,20-,25+/m0/s1
InChIKeyRKLGZRTYSTXJRW-ZYLNGJIFSA-N
XLogP5.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11396995) is 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is O=C(Nc1ccc(F)c(F)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is RKLGZRTYSTXJRW-ZYLNGJIFSA-N. The full InChI is InChI=1S/C26H32F3N3O/c27-21-9-7-18(8-10-21)14-19-4-3-13-32(16-19)17-20-5-1-2-6-25(20)31-26(33)30-22-11-12-23(28)24(29)15-22/h7-12,15,19-20,25H,1-6,13-14,16-17H2,(H2,30,31,33)/t19-,20-,25+/m0/s1.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 459.56 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11396995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).