1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide

C28H29F3N4O3 — CID 175010398

IUPAC1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide
SMILESCc1c(-c2ccccc2)ccc(N2CCCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c1C.NC=O
InChIInChI=1S/C27H26F3N3O2.CH3NO/c1-17-18(2)24(15-14-22(17)19-7-4-3-5-8-19)33-16-6-9-23(25(33)34)32-26(35)31-21-12-10-20(11-13-21)27(28,29)30;2-1-3/h3-5,7-8,10-15,23H,6,9,16H2,1-2H3,(H2,31,32,35);1H,(H2,2,3)
InChIKeyGRNMVIWJYNETJB-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.41
Rot. Bonds4

About 1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide

1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide (PubChem CID 175010398) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide.

Molecular Properties

Compound Name1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide
PubChem CID175010398
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide
SMILESCc1c(-c2ccccc2)ccc(N2CCCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c1C.NC=O
InChIInChI=1S/C27H26F3N3O2.CH3NO/c1-17-18(2)24(15-14-22(17)19-7-4-3-5-8-19)33-16-6-9-23(25(33)34)32-26(35)31-21-12-10-20(11-13-21)27(28,29)30;2-1-3/h3-5,7-8,10-15,23H,6,9,16H2,1-2H3,(H2,31,32,35);1H,(H2,2,3)
InChIKeyGRNMVIWJYNETJB-UHFFFAOYSA-N
XLogP5.41
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]-3-phenylbenzamide
CID 175205116
N,N-dimethyl-5-[2-oxo-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]-2-phenylbenzamide
CID 175010397
1-[(3R)-2-oxo-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226612
1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226617
1-[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129227181
1-[(3R)-1-[4-(3-hydroxypiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971350
1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226953
1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 148871964
1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 166854887
1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971437
1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142493644
1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146520329

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide?
The IUPAC name of 1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide (CID 175010398) is 1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide.
What is the SMILES notation for 1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide?
The canonical SMILES for 1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide is Cc1c(-c2ccccc2)ccc(N2CCCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c1C.NC=O.
What is the InChIKey of 1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide?
The InChIKey is GRNMVIWJYNETJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2.CH3NO/c1-17-18(2)24(15-14-22(17)19-7-4-3-5-8-19)33-16-6-9-23(25(33)34)32-26(35)31-21-12-10-20(11-13-21)27(28,29)30;2-1-3/h3-5,7-8,10-15,23H,6,9,16H2,1-2H3,(H2,31,32,35);1H,(H2,2,3).
What are the key properties of 1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide?
1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide has a molecular weight of 526.56 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide is sourced from PubChem (CID 175010398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).