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

C34H38F6N6O5 — CID 86610681

IUPAC1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
SMILESCCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCC(C(=O)O)CC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C34H38F6N6O5/c1-4-12-51-32(49)46-23(5-2)17-25(29-26(46)6-7-28(44-29)50-3)43-31-41-18-27(45-10-8-20(9-11-45)30(47)48)24(42-31)15-19-13-21(33(35,36)37)16-22(14-19)34(38,39)40/h6-7,13-14,16,18,20,23,25H,4-5,8-12,15,17H2,1-3H3,(H,47,48)(H,41,42,43)/t23-,25+/m1/s1
InChIKeyHAZTYWPGFUVMIU-NOZRDPDXSA-N
MW724.70 g/mol
LogP7.50
Rot. Bonds10

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

1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (PubChem CID 86610681) has the molecular formula C34H38F6N6O5 and a molecular weight of 724.70 g/mol. Its IUPAC name is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
PubChem CID86610681
Molecular FormulaC34H38F6N6O5
Molecular Weight724.70 g/mol
Exact Mass724.28
IUPAC Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
SMILESCCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCC(C(=O)O)CC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C34H38F6N6O5/c1-4-12-51-32(49)46-23(5-2)17-25(29-26(46)6-7-28(44-29)50-3)43-31-41-18-27(45-10-8-20(9-11-45)30(47)48)24(42-31)15-19-13-21(33(35,36)37)16-22(14-19)34(38,39)40/h6-7,13-14,16,18,20,23,25H,4-5,8-12,15,17H2,1-3H3,(H,47,48)(H,41,42,43)/t23-,25+/m1/s1
InChIKeyHAZTYWPGFUVMIU-NOZRDPDXSA-N
XLogP7.50
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.70
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-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-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (CID 86610681) is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is CCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCC(C(=O)O)CC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The InChIKey is HAZTYWPGFUVMIU-NOZRDPDXSA-N. The full InChI is InChI=1S/C34H38F6N6O5/c1-4-12-51-32(49)46-23(5-2)17-25(29-26(46)6-7-28(44-29)50-3)43-31-41-18-27(45-10-8-20(9-11-45)30(47)48)24(42-31)15-19-13-21(33(35,36)37)16-22(14-19)34(38,39)40/h6-7,13-14,16,18,20,23,25H,4-5,8-12,15,17H2,1-3H3,(H,47,48)(H,41,42,43)/t23-,25+/m1/s1.
What are the key properties of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid has a molecular weight of 724.70 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1-propoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 86610681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).