1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea

C23H29F2N3O — CID 60543923

IUPAC1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea
SMILESCC(C)C(NC(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C23H29F2N3O/c1-16(2)22(18-6-4-3-5-7-18)27-23(29)26-19-10-12-28(13-11-19)15-17-8-9-20(24)21(25)14-17/h3-9,14,16,19,22H,10-13,15H2,1-2H3,(H2,26,27,29)
InChIKeyMNCNUSOUIHDMLW-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.63
Rot. Bonds6

About 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea

1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea (PubChem CID 60543923) has the molecular formula C23H29F2N3O and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea.

Molecular Properties

Compound Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea
PubChem CID60543923
Molecular FormulaC23H29F2N3O
Molecular Weight401.50 g/mol
Exact Mass401.23
IUPAC Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea
SMILESCC(C)C(NC(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C23H29F2N3O/c1-16(2)22(18-6-4-3-5-7-18)27-23(29)26-19-10-12-28(13-11-19)15-17-8-9-20(24)21(25)14-17/h3-9,14,16,19,22H,10-13,15H2,1-2H3,(H2,26,27,29)
InChIKeyMNCNUSOUIHDMLW-UHFFFAOYSA-N
XLogP4.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(1-hydroxypropan-2-yl)urea
CID 110901505
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methylsulfanylphenyl)urea
CID 87009051
1-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-[1-(2-phenylethyl)piperidin-4-yl]urea
CID 56930892
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 55835804
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea
CID 55909734
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methoxyphenyl)urea
CID 87008877
ethyl N-[(2R)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 51962732
(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 945258
N-(1-benzylpiperidin-4-yl)-2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 8639280
2-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide
CID 119946714
2-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669814
1-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119857361

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea?
The IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea (CID 60543923) is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea.
What is the SMILES notation for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea?
The canonical SMILES for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea is CC(C)C(NC(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1)c1ccccc1.
What is the InChIKey of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea?
The InChIKey is MNCNUSOUIHDMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O/c1-16(2)22(18-6-4-3-5-7-18)27-23(29)26-19-10-12-28(13-11-19)15-17-8-9-20(24)21(25)14-17/h3-9,14,16,19,22H,10-13,15H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea?
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea has a molecular weight of 401.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methyl-1-phenylpropyl)urea is sourced from PubChem (CID 60543923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).