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

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Related Compounds

CID 304558
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CID 1272562
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CID 11261037
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CID 11466357
CID 11466357
CID 16090326
CID 16090326
CID 16090329
CID 16090329
CID 44472980
CID 44472980
CID 44472985
CID 44472985
CID 16010859
CID 16010859
CID 16644472
CID 16644472
CID 44472986
CID 44472986

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).