1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea

C29H28F3N5O2 — CID 162643596

IUPAC1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2ccccc2)CC1)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C29H28F3N5O2/c30-29(31,32)25-11-9-21(18-33-28(39)35-24-8-4-7-23-22(24)10-12-26(38)34-23)27(36-25)37-15-13-20(14-16-37)17-19-5-2-1-3-6-19/h1-12,20H,13-18H2,(H,34,38)(H2,33,35,39)
InChIKeyRMKKYGTZWYQWKW-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.72
Rot. Bonds6

About 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea

1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (PubChem CID 162643596) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
PubChem CID162643596
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2ccccc2)CC1)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C29H28F3N5O2/c30-29(31,32)25-11-9-21(18-33-28(39)35-24-8-4-7-23-22(24)10-12-26(38)34-23)27(36-25)37-15-13-20(14-16-37)17-19-5-2-1-3-6-19/h1-12,20H,13-18H2,(H,34,38)(H2,33,35,39)
InChIKeyRMKKYGTZWYQWKW-UHFFFAOYSA-N
XLogP5.72
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea with MolForge

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Related Compounds

1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea
CID 71506872
(2E)-3-[2-(piperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]-N-(quinolin-7-yl)prop-2-enamide
CID 11487127
N-((6-amino-2-methylpyridin-3-yl)methyl)-2-(3-(2,2-difluoro-2-phenylethylamino)-6-methyl-2-oxopyrazin-1(2H)-yl)acetamide
CID 11762017
7-amino-5-(2,4-difluorophenyl)-1-(2,6-difluorophenyl)quinolin-2(1H)-one
CID 44418522
N-(4-methyl-2-{[3-(trifluoromethyl)phenyl]amino}quinolin-6-yl)-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 16021395
5-(2,4-Difluorophenyl)-1-(2,6-difluorophenyl)-7-(methylamino)-1,6-naphthyridin-2-one
CID 44418529
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
CID 162664133
1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 162666327
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-7-yl)urea
CID 162666624
1-(1-Methyl-2-oxoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 162667011
1-(2-oxo-1H-quinolin-5-yl)-3-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 162668548
4-(cyclohexylmethyl)-6-(3,4-difluorophenyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 24883368

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The IUPAC name of 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (CID 162643596) is 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.
What is the SMILES notation for 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The canonical SMILES for 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is O=C(NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2ccccc2)CC1)Nc1cccc2[nH]c(=O)ccc12.
What is the InChIKey of 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The InChIKey is RMKKYGTZWYQWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c30-29(31,32)25-11-9-21(18-33-28(39)35-24-8-4-7-23-22(24)10-12-26(38)34-23)27(36-25)37-15-13-20(14-16-37)17-19-5-2-1-3-6-19/h1-12,20H,13-18H2,(H,34,38)(H2,33,35,39).
What are the key properties of 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea has a molecular weight of 535.57 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is sourced from PubChem (CID 162643596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).