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

C34H37F6N5O5 — CID 58808405

IUPAC1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC
InChIInChI=1S/C34H37F6N5O5/c1-4-24-17-27(30-26(7-9-29(42-30)49-3)45(24)32(48)50-5-2)44(19-20-14-22(33(35,36)37)16-23(15-20)34(38,39)40)28-8-6-25(18-41-28)43-12-10-21(11-13-43)31(46)47/h6-9,14-16,18,21,24,27H,4-5,10-13,17,19H2,1-3H3,(H,46,47)/t24-,27+/m1/s1
InChIKeyNZFYRFZZFXVZJF-SQHAQQRYSA-N
MW709.69 g/mol
LogP7.72
Rot. Bonds9

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

1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 58808405) has the molecular formula C34H37F6N5O5 and a molecular weight of 709.69 g/mol. Its IUPAC name is 1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid
PubChem CID58808405
Molecular FormulaC34H37F6N5O5
Molecular Weight709.69 g/mol
Exact Mass709.27
IUPAC Name1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC
InChIInChI=1S/C34H37F6N5O5/c1-4-24-17-27(30-26(7-9-29(42-30)49-3)45(24)32(48)50-5-2)44(19-20-14-22(33(35,36)37)16-23(15-20)34(38,39)40)28-8-6-25(18-41-28)43-12-10-21(11-13-43)31(46)47/h6-9,14-16,18,21,24,27H,4-5,10-13,17,19H2,1-3H3,(H,46,47)/t24-,27+/m1/s1
InChIKeyNZFYRFZZFXVZJF-SQHAQQRYSA-N
XLogP7.72
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.69
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid (CID 58808405) is 1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid is CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC.
What is the InChIKey of 1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is NZFYRFZZFXVZJF-SQHAQQRYSA-N. The full InChI is InChI=1S/C34H37F6N5O5/c1-4-24-17-27(30-26(7-9-29(42-30)49-3)45(24)32(48)50-5-2)44(19-20-14-22(33(35,36)37)16-23(15-20)34(38,39)40)28-8-6-25(18-41-28)43-12-10-21(11-13-43)31(46)47/h6-9,14-16,18,21,24,27H,4-5,10-13,17,19H2,1-3H3,(H,46,47)/t24-,27+/m1/s1.
What are the key properties of 1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 709.69 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-3-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58808405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).