N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide

C26H26ClF3N4O2 — CID 163267091

IUPACN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)c1
InChIInChI=1S/C26H26ClF3N4O2/c1-2-24(35)32-19-5-3-4-15(12-19)25(36)33-18-9-7-17(8-10-18)31-22-14-23(26(28,29)30)34-21-11-6-16(27)13-20(21)22/h3-6,11-14,17-18H,2,7-10H2,1H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyBKDRLFPXHXNMHV-UHFFFAOYSA-N
MW518.97 g/mol
LogP6.41
Rot. Bonds6

About N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide (PubChem CID 163267091) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide
PubChem CID163267091
Molecular FormulaC26H26ClF3N4O2
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC NameN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)c1
InChIInChI=1S/C26H26ClF3N4O2/c1-2-24(35)32-19-5-3-4-15(12-19)25(36)33-18-9-7-17(8-10-18)31-22-14-23(26(28,29)30)34-21-11-6-16(27)13-20(21)22/h3-6,11-14,17-18H,2,7-10H2,1H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyBKDRLFPXHXNMHV-UHFFFAOYSA-N
XLogP6.41
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide with MolForge

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Related Compounds

4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide
CID 164991990
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide
CID 163267123
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(methylamino)benzamide
CID 163266948
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-3,4-dihydro-1H-quinoline-7-carboxamide
CID 163267359
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(dimethylamino)benzamide
CID 163229236
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 163267125
2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-fluoro-3-methoxybenzamide
CID 163266943
2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide
CID 164787030
3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 163399498
4-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-5-carboxamide
CID 163267355
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide
CID 164787028
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3-(2-methylpropanoylamino)benzamide
CID 166008899

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide?
The IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide (CID 163267091) is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide.
What is the SMILES notation for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide?
The canonical SMILES for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide is CCC(=O)Nc1cccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)c1.
What is the InChIKey of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide?
The InChIKey is BKDRLFPXHXNMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O2/c1-2-24(35)32-19-5-3-4-15(12-19)25(36)33-18-9-7-17(8-10-18)31-22-14-23(26(28,29)30)34-21-11-6-16(27)13-20(21)22/h3-6,11-14,17-18H,2,7-10H2,1H3,(H,31,34)(H,32,35)(H,33,36).
What are the key properties of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide?
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide has a molecular weight of 518.97 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide is sourced from PubChem (CID 163267091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).