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

C34H34F9N5O4 — CID 11549478

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC
InChIInChI=1S/C34H34F9N5O4/c1-3-24-15-28(26-14-21(32(35,36)37)5-6-27(26)48(24)31(51)52-4-2)47(18-19-11-22(33(38,39)40)13-23(12-19)34(41,42)43)30-44-16-25(17-45-30)46-9-7-20(8-10-46)29(49)50/h5-6,11-14,16-17,20,24,28H,3-4,7-10,15,18H2,1-2H3,(H,49,50)/t24-,28+/m1/s1
InChIKeyOVLMGMPPNYGGNP-YWEHKCAJSA-N
MW747.66 g/mol
LogP8.73
Rot. Bonds8

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

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (PubChem CID 11549478) has the molecular formula C34H34F9N5O4 and a molecular weight of 747.66 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
PubChem CID11549478
Molecular FormulaC34H34F9N5O4
Molecular Weight747.66 g/mol
Exact Mass747.25
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC
InChIInChI=1S/C34H34F9N5O4/c1-3-24-15-28(26-14-21(32(35,36)37)5-6-27(26)48(24)31(51)52-4-2)47(18-19-11-22(33(38,39)40)13-23(12-19)34(41,42)43)30-44-16-25(17-45-30)46-9-7-20(8-10-46)29(49)50/h5-6,11-14,16-17,20,24,28H,3-4,7-10,15,18H2,1-2H3,(H,49,50)/t24-,28+/m1/s1
InChIKeyOVLMGMPPNYGGNP-YWEHKCAJSA-N
XLogP8.73
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.66
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (CID 11549478) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The InChIKey is OVLMGMPPNYGGNP-YWEHKCAJSA-N. The full InChI is InChI=1S/C34H34F9N5O4/c1-3-24-15-28(26-14-21(32(35,36)37)5-6-27(26)48(24)31(51)52-4-2)47(18-19-11-22(33(38,39)40)13-23(12-19)34(41,42)43)30-44-16-25(17-45-30)46-9-7-20(8-10-46)29(49)50/h5-6,11-14,16-17,20,24,28H,3-4,7-10,15,18H2,1-2H3,(H,49,50)/t24-,28+/m1/s1.
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid has a molecular weight of 747.66 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11549478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).