methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate

C19H18F3NO3 — CID 170163097

IUPACmethyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cc(OC)cc2c1
InChIInChI=1S/C19H18F3NO3/c1-25-15-8-12-7-13(18(24)26-2)10-23-17(12)16(9-15)11-3-5-14(6-4-11)19(20,21)22/h3,7-10,14H,4-6H2,1-2H3/t14-/m1/s1
InChIKeyCOFJCACICKJROF-CQSZACIVSA-N
MW365.35 g/mol
LogP4.78
Rot. Bonds3

About methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate

methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate (PubChem CID 170163097) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate
PubChem CID170163097
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Namemethyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cc(OC)cc2c1
InChIInChI=1S/C19H18F3NO3/c1-25-15-8-12-7-13(18(24)26-2)10-23-17(12)16(9-15)11-3-5-14(6-4-11)19(20,21)22/h3,7-10,14H,4-6H2,1-2H3/t14-/m1/s1
InChIKeyCOFJCACICKJROF-CQSZACIVSA-N
XLogP4.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate
CID 169199976
6-methoxy-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 169199917
2-[(2R)-1-hydroxypropan-2-yl]-6-methoxy-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 176819281
(3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid
CID 170163441
N-(2-aminoethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 169199626
N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170164620
N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170288189
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 169199786
6-methoxy-N-propan-2-yl-8-spiro[2.5]oct-6-en-6-ylquinoline-3-carboxamide
CID 169199765
N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170163701
(2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid
CID 166552561
dimethyl 8-methylquinoline-3,6-dicarboxylate
CID 164676656

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate?
The IUPAC name of methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate (CID 170163097) is methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate is COC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cc(OC)cc2c1.
What is the InChIKey of methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate?
The InChIKey is COFJCACICKJROF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-25-15-8-12-7-13(18(24)26-2)10-23-17(12)16(9-15)11-3-5-14(6-4-11)19(20,21)22/h3,7-10,14H,4-6H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate?
methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate has a molecular weight of 365.35 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 170163097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).