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

C34H39F4N5O5 — CID 70864457

IUPAC1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(CF)cc(C(F)(F)F)c2)c2ccc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC
InChIInChI=1S/C34H39F4N5O5/c1-4-25-17-28(31-27(7-9-30(40-31)47-3)43(25)33(46)48-5-2)42(20-22-14-21(18-35)15-24(16-22)34(36,37)38)29-8-6-26(19-39-29)41-12-10-23(11-13-41)32(44)45/h6-9,14-16,19,23,25,28H,4-5,10-13,17-18,20H2,1-3H3,(H,44,45)/t25-,28+/m1/s1
InChIKeyWBNRBKGPUAJCNJ-NAKRPHOHSA-N
MW673.71 g/mol
LogP7.17
Rot. Bonds10

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

1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 70864457) has the molecular formula C34H39F4N5O5 and a molecular weight of 673.71 g/mol. Its IUPAC name is 1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid
PubChem CID70864457
Molecular FormulaC34H39F4N5O5
Molecular Weight673.71 g/mol
Exact Mass673.29
IUPAC Name1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(CF)cc(C(F)(F)F)c2)c2ccc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC
InChIInChI=1S/C34H39F4N5O5/c1-4-25-17-28(31-27(7-9-30(40-31)47-3)43(25)33(46)48-5-2)42(20-22-14-21(18-35)15-24(16-22)34(36,37)38)29-8-6-26(19-39-29)41-12-10-23(11-13-41)32(44)45/h6-9,14-16,19,23,25,28H,4-5,10-13,17-18,20H2,1-3H3,(H,44,45)/t25-,28+/m1/s1
InChIKeyWBNRBKGPUAJCNJ-NAKRPHOHSA-N
XLogP7.17
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.71
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid (CID 70864457) is 1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid is CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(CF)cc(C(F)(F)F)c2)c2ccc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC.
What is the InChIKey of 1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is WBNRBKGPUAJCNJ-NAKRPHOHSA-N. The full InChI is InChI=1S/C34H39F4N5O5/c1-4-25-17-28(31-27(7-9-30(40-31)47-3)43(25)33(46)48-5-2)42(20-22-14-21(18-35)15-24(16-22)34(36,37)38)29-8-6-26(19-39-29)41-12-10-23(11-13-41)32(44)45/h6-9,14-16,19,23,25,28H,4-5,10-13,17-18,20H2,1-3H3,(H,44,45)/t25-,28+/m1/s1.
What are the key properties of 1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 673.71 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70864457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).