3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide

C26H24F3N5O2 — CID 163229161

IUPAC3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide
SMILESCn1cnc2cc(C(=O)N[C@@H]3CCC[C@H](Nc4cc(C(F)(F)F)nc5ccccc45)C3)ccc2c1=O
InChIInChI=1S/C26H24F3N5O2/c1-34-14-30-21-11-15(9-10-19(21)25(34)36)24(35)32-17-6-4-5-16(12-17)31-22-13-23(26(27,28)29)33-20-8-3-2-7-18(20)22/h2-3,7-11,13-14,16-17H,4-6,12H2,1H3,(H,31,33)(H,32,35)/t16-,17+/m0/s1
InChIKeyHWQOXRDZZCCJGY-DLBZAZTESA-N
MW495.51 g/mol
LogP4.65
Rot. Bonds4

About 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide

3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide (PubChem CID 163229161) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide
PubChem CID163229161
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide
SMILESCn1cnc2cc(C(=O)N[C@@H]3CCC[C@H](Nc4cc(C(F)(F)F)nc5ccccc45)C3)ccc2c1=O
InChIInChI=1S/C26H24F3N5O2/c1-34-14-30-21-11-15(9-10-19(21)25(34)36)24(35)32-17-6-4-5-16(12-17)31-22-13-23(26(27,28)29)33-20-8-3-2-7-18(20)22/h2-3,7-11,13-14,16-17H,4-6,12H2,1H3,(H,31,33)(H,32,35)/t16-,17+/m0/s1
InChIKeyHWQOXRDZZCCJGY-DLBZAZTESA-N
XLogP4.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide (CID 163229161) is 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide is Cn1cnc2cc(C(=O)N[C@@H]3CCC[C@H](Nc4cc(C(F)(F)F)nc5ccccc45)C3)ccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide?
The InChIKey is HWQOXRDZZCCJGY-DLBZAZTESA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-34-14-30-21-11-15(9-10-19(21)25(34)36)24(35)32-17-6-4-5-16(12-17)31-22-13-23(26(27,28)29)33-20-8-3-2-7-18(20)22/h2-3,7-11,13-14,16-17H,4-6,12H2,1H3,(H,31,33)(H,32,35)/t16-,17+/m0/s1.
What are the key properties of 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide?
3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide is sourced from PubChem (CID 163229161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).