2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C21H21F3N2O4 — CID 87494431

IUPAC2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C1CC(NC(=O)OCc2ccccc2)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C21H21F3N2O4/c1-2-15-11-17(25-19(27)30-12-13-6-4-3-5-7-13)16-10-14(21(22,23)24)8-9-18(16)26(15)20(28)29/h3-10,15,17H,2,11-12H2,1H3,(H,25,27)(H,28,29)/i1D3,2D2
InChIKeyFLPTZWIBCVVWNY-ZBJDZAJPSA-N
MW427.43 g/mol
LogP5.34
Rot. Bonds5

About 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 87494431) has the molecular formula C21H21F3N2O4 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID87494431
Molecular FormulaC21H21F3N2O4
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C1CC(NC(=O)OCc2ccccc2)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C21H21F3N2O4/c1-2-15-11-17(25-19(27)30-12-13-6-4-3-5-7-13)16-10-14(21(22,23)24)8-9-18(16)26(15)20(28)29/h3-10,15,17H,2,11-12H2,1H3,(H,25,27)(H,28,29)/i1D3,2D2
InChIKeyFLPTZWIBCVVWNY-ZBJDZAJPSA-N
XLogP5.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 66932534
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 18335599
benzyl N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 68918237
4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 174518948
ethyl (2R,4S)-2-methyl-4-(phenylmethoxycarbonylamino)-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
CID 15485715
benzyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142684982
benzyl N-[3-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazolidin-4-yl]carbamate
CID 134062316
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57143087
(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 87425300
benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 102457906
propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57120671

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 87494431) is 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is [2H]C([2H])([2H])C([2H])([2H])C1CC(NC(=O)OCc2ccccc2)c2cc(C(F)(F)F)ccc2N1C(=O)O.
What is the InChIKey of 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is FLPTZWIBCVVWNY-ZBJDZAJPSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-2-15-11-17(25-19(27)30-12-13-6-4-3-5-7-13)16-10-14(21(22,23)24)8-9-18(16)26(15)20(28)29/h3-10,15,17H,2,11-12H2,1H3,(H,25,27)(H,28,29)/i1D3,2D2.
What are the key properties of 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 427.43 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 87494431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).