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

C23H26F3N5O2 — CID 162663342

IUPAC1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESCCCN(CCC)c1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C23H26F3N5O2/c1-3-12-31(13-4-2)21-15(8-10-19(30-21)23(24,25)26)14-27-22(33)29-18-7-5-6-17-16(18)9-11-20(32)28-17/h5-11H,3-4,12-14H2,1-2H3,(H,28,32)(H2,27,29,33)
InChIKeyJRSUJDROCJWEMD-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.89
Rot. Bonds8

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

1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (PubChem CID 162663342) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
PubChem CID162663342
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESCCCN(CCC)c1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C23H26F3N5O2/c1-3-12-31(13-4-2)21-15(8-10-19(30-21)23(24,25)26)14-27-22(33)29-18-7-5-6-17-16(18)9-11-20(32)28-17/h5-11H,3-4,12-14H2,1-2H3,(H,28,32)(H2,27,29,33)
InChIKeyJRSUJDROCJWEMD-UHFFFAOYSA-N
XLogP4.89
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The IUPAC name of 1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (CID 162663342) is 1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.
What is the SMILES notation for 1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The canonical SMILES for 1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is CCCN(CCC)c1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12.
What is the InChIKey of 1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The InChIKey is JRSUJDROCJWEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-3-12-31(13-4-2)21-15(8-10-19(30-21)23(24,25)26)14-27-22(33)29-18-7-5-6-17-16(18)9-11-20(32)28-17/h5-11H,3-4,12-14H2,1-2H3,(H,28,32)(H2,27,29,33).
What are the key properties of 1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea has a molecular weight of 461.49 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dipropylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is sourced from PubChem (CID 162663342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).