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

C84H90Cl3F9N12O6 — CID 164991990

IUPAC4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide
SMILESCCCC(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)cc1C.CCCC(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)cc1C.CCCC(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)cc1C
InChIInChI=1S/3C28H30ClF3N4O2/c3*1-3-4-26(37)36-22-11-5-17(13-16(22)2)27(38)34-20-9-7-19(8-10-20)33-24-15-25(28(30,31)32)35-23-12-6-18(29)14-21(23)24/h3*5-6,11-15,19-20H,3-4,7-10H2,1-2H3,(H,33,35)(H,34,38)(H,36,37)
InChIKeyGZIWACXWBBAESR-UHFFFAOYSA-N
MW1641.06 g/mol
LogP21.32
Rot. Bonds21

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

4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide (PubChem CID 164991990) has the molecular formula C84H90Cl3F9N12O6 and a molecular weight of 1641.06 g/mol. Its IUPAC name is 4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide
PubChem CID164991990
Molecular FormulaC84H90Cl3F9N12O6
Molecular Weight1641.06 g/mol
Exact Mass1638.60
IUPAC Name4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide
SMILESCCCC(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)cc1C.CCCC(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)cc1C.CCCC(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)cc1C
InChIInChI=1S/3C28H30ClF3N4O2/c3*1-3-4-26(37)36-22-11-5-17(13-16(22)2)27(38)34-20-9-7-19(8-10-20)33-24-15-25(28(30,31)32)35-23-12-6-18(29)14-21(23)24/h3*5-6,11-15,19-20H,3-4,7-10H2,1-2H3,(H,33,35)(H,34,38)(H,36,37)
InChIKeyGZIWACXWBBAESR-UHFFFAOYSA-N
XLogP21.32
TPSA249.36 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001641.06
LogP ≤ 521.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide
CID 163267091
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-oxo-3,4-dihydro-1H-quinoline-7-carboxamide
CID 163267359
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 163267125
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(methylamino)benzamide
CID 163266948
2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-fluoro-3-methoxybenzamide
CID 163266943
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]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide
CID 164787039
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide
CID 169084101
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
CID 163267157
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(dimethylamino)benzamide
CID 163229236
(3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide
CID 163267058

Frequently Asked Questions

What is the IUPAC name of 4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide?
The IUPAC name of 4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide (CID 164991990) is 4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide.
What is the SMILES notation for 4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide?
The canonical SMILES for 4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide is CCCC(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)cc1C.CCCC(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)cc1C.CCCC(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)cc1C.
What is the InChIKey of 4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide?
The InChIKey is GZIWACXWBBAESR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H30ClF3N4O2/c3*1-3-4-26(37)36-22-11-5-17(13-16(22)2)27(38)34-20-9-7-19(8-10-20)33-24-15-25(28(30,31)32)35-23-12-6-18(29)14-21(23)24/h3*5-6,11-15,19-20H,3-4,7-10H2,1-2H3,(H,33,35)(H,34,38)(H,36,37).
What are the key properties of 4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide?
4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide has a molecular weight of 1641.06 g/mol, XLogP of 21.32, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide is sourced from PubChem (CID 164991990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).