4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea

C36H33F4N5O — CID 158600699

IUPAC4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2cccnc2)CC1.Nc1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C24H24F2N4O.C12H9F2N/c1-29(22-8-11-30(12-9-22)23-3-2-10-27-16-23)24(31)28-21-6-4-17(5-7-21)18-13-19(25)15-20(26)14-18;13-10-5-9(6-11(14)7-10)8-1-3-12(15)4-2-8/h2-7,10,13-16,22H,8-9,11-12H2,1H3,(H,28,31);1-7H,15H2
InChIKeyHVPDVQRIQAYMKR-UHFFFAOYSA-N
MW627.69 g/mol
LogP8.37
Rot. Bonds5

About 4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea

4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea (PubChem CID 158600699) has the molecular formula C36H33F4N5O and a molecular weight of 627.69 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea
PubChem CID158600699
Molecular FormulaC36H33F4N5O
Molecular Weight627.69 g/mol
Exact Mass627.26
IUPAC Name4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2cccnc2)CC1.Nc1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C24H24F2N4O.C12H9F2N/c1-29(22-8-11-30(12-9-22)23-3-2-10-27-16-23)24(31)28-21-6-4-17(5-7-21)18-13-19(25)15-20(26)14-18;13-10-5-9(6-11(14)7-10)8-1-3-12(15)4-2-8/h2-7,10,13-16,22H,8-9,11-12H2,1H3,(H,28,31);1-7H,15H2
InChIKeyHVPDVQRIQAYMKR-UHFFFAOYSA-N
XLogP8.37
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea?
The IUPAC name of 4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea (CID 158600699) is 4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea.
What is the SMILES notation for 4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea?
The canonical SMILES for 4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2cccnc2)CC1.Nc1ccc(-c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea?
The InChIKey is HVPDVQRIQAYMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O.C12H9F2N/c1-29(22-8-11-30(12-9-22)23-3-2-10-27-16-23)24(31)28-21-6-4-17(5-7-21)18-13-19(25)15-20(26)14-18;13-10-5-9(6-11(14)7-10)8-1-3-12(15)4-2-8/h2-7,10,13-16,22H,8-9,11-12H2,1H3,(H,28,31);1-7H,15H2.
What are the key properties of 4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea?
4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea has a molecular weight of 627.69 g/mol, XLogP of 8.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea is sourced from PubChem (CID 158600699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).