ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

C32H35ClF6N6O3 — CID 87924628

IUPACethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3C(N(Cc3cc(Cl)cc(C(F)(F)F)c3)c3nnn(C)n3)C[C@@H]2C)CC1
InChIInChI=1S/C32H35ClF6N6O3/c1-4-48-28(46)14-19-5-7-21(8-6-19)29(47)45-18(2)11-27(25-16-22(31(34,35)36)9-10-26(25)45)44(30-40-42-43(3)41-30)17-20-12-23(32(37,38)39)15-24(33)13-20/h9-10,12-13,15-16,18-19,21,27H,4-8,11,14,17H2,1-3H3/t18-,19?,21?,27?/m0/s1
InChIKeyMBRBHRMVSNLDTJ-GTVXXBEZSA-N
MW701.11 g/mol
LogP7.53
Rot. Bonds8

About ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (PubChem CID 87924628) has the molecular formula C32H35ClF6N6O3 and a molecular weight of 701.11 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
PubChem CID87924628
Molecular FormulaC32H35ClF6N6O3
Molecular Weight701.11 g/mol
Exact Mass700.24
IUPAC Nameethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3C(N(Cc3cc(Cl)cc(C(F)(F)F)c3)c3nnn(C)n3)C[C@@H]2C)CC1
InChIInChI=1S/C32H35ClF6N6O3/c1-4-48-28(46)14-19-5-7-21(8-6-19)29(47)45-18(2)11-27(25-16-22(31(34,35)36)9-10-26(25)45)44(30-40-42-43(3)41-30)17-20-12-23(32(37,38)39)15-24(33)13-20/h9-10,12-13,15-16,18-19,21,27H,4-8,11,14,17H2,1-3H3/t18-,19?,21?,27?/m0/s1
InChIKeyMBRBHRMVSNLDTJ-GTVXXBEZSA-N
XLogP7.53
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.11
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (CID 87924628) is ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3C(N(Cc3cc(Cl)cc(C(F)(F)F)c3)c3nnn(C)n3)C[C@@H]2C)CC1.
What is the InChIKey of ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The InChIKey is MBRBHRMVSNLDTJ-GTVXXBEZSA-N. The full InChI is InChI=1S/C32H35ClF6N6O3/c1-4-48-28(46)14-19-5-7-21(8-6-19)29(47)45-18(2)11-27(25-16-22(31(34,35)36)9-10-26(25)45)44(30-40-42-43(3)41-30)17-20-12-23(32(37,38)39)15-24(33)13-20/h9-10,12-13,15-16,18-19,21,27H,4-8,11,14,17H2,1-3H3/t18-,19?,21?,27?/m0/s1.
What are the key properties of ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate has a molecular weight of 701.11 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is sourced from PubChem (CID 87924628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).