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

C23H16F4N4O2 — CID 162662469

IUPAC1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C23H16F4N4O2/c24-15-7-4-13(5-8-15)21-14(6-10-19(31-21)23(25,26)27)12-28-22(33)30-18-3-1-2-17-16(18)9-11-20(32)29-17/h1-11H,12H2,(H,29,32)(H2,28,30,33)
InChIKeyKCOCANVRLGXAOK-UHFFFAOYSA-N
MW456.40 g/mol
LogP5.07
Rot. Bonds4

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

1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (PubChem CID 162662469) has the molecular formula C23H16F4N4O2 and a molecular weight of 456.40 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
PubChem CID162662469
Molecular FormulaC23H16F4N4O2
Molecular Weight456.40 g/mol
Exact Mass456.12
IUPAC Name1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C23H16F4N4O2/c24-15-7-4-13(5-8-15)21-14(6-10-19(31-21)23(25,26)27)12-28-22(33)30-18-3-1-2-17-16(18)9-11-20(32)29-17/h1-11H,12H2,(H,29,32)(H2,28,30,33)
InChIKeyKCOCANVRLGXAOK-UHFFFAOYSA-N
XLogP5.07
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

7-amino-5-(2,4-difluorophenyl)-1-(2,6-difluorophenyl)quinolin-2(1H)-one
CID 44418522
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
5-[8-(1,2,3,4-Tetrahydro-acridin-9-ylamino)-octylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 24989833
5-[9-(1,2,3,4-Tetrahydro-acridin-9-ylamino)-nonylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 44315027
(E)-N-[4-(acridin-9-ylamino)butyl]-3-phenylprop-2-enamide
CID 71520168
(E)-N-[4-(acridin-9-ylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
CID 71520216
(E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide
CID 71520217

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The IUPAC name of 1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (CID 162662469) is 1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The canonical SMILES for 1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is O=C(NCc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1)Nc1cccc2[nH]c(=O)ccc12.
What is the InChIKey of 1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The InChIKey is KCOCANVRLGXAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O2/c24-15-7-4-13(5-8-15)21-14(6-10-19(31-21)23(25,26)27)12-28-22(33)30-18-3-1-2-17-16(18)9-11-20(32)29-17/h1-11H,12H2,(H,29,32)(H2,28,30,33).
What are the key properties of 1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea has a molecular weight of 456.40 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is sourced from PubChem (CID 162662469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).