6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid

C36H38F9N5O5 — CID 87546648

IUPAC6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCCCCC(=O)O
InChIInChI=1S/C36H38F9N5O5/c1-2-25-19-27(31-28(7-8-29(48-31)36(43,44)45)50(25)33(53)55-11-5-3-4-6-30(51)52)47-32-22(17-26(20-46-32)49-9-12-54-13-10-49)14-21-15-23(34(37,38)39)18-24(16-21)35(40,41)42/h7-8,15-18,20,25,27H,2-6,9-14,19H2,1H3,(H,46,47)(H,51,52)/t25-,27+/m1/s1
InChIKeyQXXIFDZRWGKCQI-VPUSJEBWSA-N
MW791.71 g/mol
LogP8.88
Rot. Bonds12

About 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid

6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid (PubChem CID 87546648) has the molecular formula C36H38F9N5O5 and a molecular weight of 791.71 g/mol. Its IUPAC name is 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid
PubChem CID87546648
Molecular FormulaC36H38F9N5O5
Molecular Weight791.71 g/mol
Exact Mass791.27
IUPAC Name6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCCCCC(=O)O
InChIInChI=1S/C36H38F9N5O5/c1-2-25-19-27(31-28(7-8-29(48-31)36(43,44)45)50(25)33(53)55-11-5-3-4-6-30(51)52)47-32-22(17-26(20-46-32)49-9-12-54-13-10-49)14-21-15-23(34(37,38)39)18-24(16-21)35(40,41)42/h7-8,15-18,20,25,27H,2-6,9-14,19H2,1H3,(H,46,47)(H,51,52)/t25-,27+/m1/s1
InChIKeyQXXIFDZRWGKCQI-VPUSJEBWSA-N
XLogP8.88
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.71
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid?
The IUPAC name of 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid (CID 87546648) is 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid.
What is the SMILES notation for 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid?
The canonical SMILES for 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid is CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCCCCC(=O)O.
What is the InChIKey of 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid?
The InChIKey is QXXIFDZRWGKCQI-VPUSJEBWSA-N. The full InChI is InChI=1S/C36H38F9N5O5/c1-2-25-19-27(31-28(7-8-29(48-31)36(43,44)45)50(25)33(53)55-11-5-3-4-6-30(51)52)47-32-22(17-26(20-46-32)49-9-12-54-13-10-49)14-21-15-23(34(37,38)39)18-24(16-21)35(40,41)42/h7-8,15-18,20,25,27H,2-6,9-14,19H2,1H3,(H,46,47)(H,51,52)/t25-,27+/m1/s1.
What are the key properties of 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid?
6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid has a molecular weight of 791.71 g/mol, XLogP of 8.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid is sourced from PubChem (CID 87546648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).