(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C29H27F9N4O5 — CID 91249848

IUPAC(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCC(O)CO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C29H27F9N4O5/c1-2-18-10-21(20-9-15(27(30,31)32)3-4-23(20)42(18)26(45)46)40-25-39-11-24(47-13-19(44)12-43)22(41-25)7-14-5-16(28(33,34)35)8-17(6-14)29(36,37)38/h3-6,8-9,11,18-19,21,43-44H,2,7,10,12-13H2,1H3,(H,45,46)(H,39,40,41)/t18-,19?,21+/m1/s1
InChIKeyQKGGMGBTABAMJA-DRPMKMPGSA-N
MW682.54 g/mol
LogP6.68
Rot. Bonds9

About (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 91249848) has the molecular formula C29H27F9N4O5 and a molecular weight of 682.54 g/mol. Its IUPAC name is (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID91249848
Molecular FormulaC29H27F9N4O5
Molecular Weight682.54 g/mol
Exact Mass682.18
IUPAC Name(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCC(O)CO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C29H27F9N4O5/c1-2-18-10-21(20-9-15(27(30,31)32)3-4-23(20)42(18)26(45)46)40-25-39-11-24(47-13-19(44)12-43)22(41-25)7-14-5-16(28(33,34)35)8-17(6-14)29(36,37)38/h3-6,8-9,11,18-19,21,43-44H,2,7,10,12-13H2,1H3,(H,45,46)(H,39,40,41)/t18-,19?,21+/m1/s1
InChIKeyQKGGMGBTABAMJA-DRPMKMPGSA-N
XLogP6.68
TPSA128.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.54
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid with MolForge

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Related Compounds

(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
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 86611901
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-oxoethoxy)ethoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611911
6-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid
CID 86611993
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611851
ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142684994
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
(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
CID 90816367
5-oxopentyl (2R,4S)-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 86611959
(6-methoxy-6-oxohexyl) (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-carboxylate
CID 87425354
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 18335599
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-6-methoxypyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611903

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 91249848) is (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is CC[C@@H]1C[C@H](Nc2ncc(OCC(O)CO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)O.
What is the InChIKey of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is QKGGMGBTABAMJA-DRPMKMPGSA-N. The full InChI is InChI=1S/C29H27F9N4O5/c1-2-18-10-21(20-9-15(27(30,31)32)3-4-23(20)42(18)26(45)46)40-25-39-11-24(47-13-19(44)12-43)22(41-25)7-14-5-16(28(33,34)35)8-17(6-14)29(36,37)38/h3-6,8-9,11,18-19,21,43-44H,2,7,10,12-13H2,1H3,(H,45,46)(H,39,40,41)/t18-,19?,21+/m1/s1.
What are the key properties of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 682.54 g/mol, XLogP of 6.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 91249848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).