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

C31H30F9N5O6 — CID 87546846

IUPAC3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCC(=O)O
InChIInChI=1S/C31H30F9N5O6/c1-2-19-14-21(26-22(4-5-24(44-26)31(38,39)40)45(19)28(49)51-9-6-25(47)48)43-27-41-15-23(50-8-3-7-46)20(42-27)12-16-10-17(29(32,33)34)13-18(11-16)30(35,36)37/h4-5,10-11,13,15,19,21,46H,2-3,6-9,12,14H2,1H3,(H,47,48)(H,41,42,43)/t19-,21+/m1/s1
InChIKeyOUJXOOILCQQFFH-CTNGQTDRSA-N
MW739.59 g/mol
LogP7.03
Rot. Bonds12

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

3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid (PubChem CID 87546846) has the molecular formula C31H30F9N5O6 and a molecular weight of 739.59 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
PubChem CID87546846
Molecular FormulaC31H30F9N5O6
Molecular Weight739.59 g/mol
Exact Mass739.21
IUPAC Name3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCC(=O)O
InChIInChI=1S/C31H30F9N5O6/c1-2-19-14-21(26-22(4-5-24(44-26)31(38,39)40)45(19)28(49)51-9-6-25(47)48)43-27-41-15-23(50-8-3-7-46)20(42-27)12-16-10-17(29(32,33)34)13-18(11-16)30(35,36)37/h4-5,10-11,13,15,19,21,46H,2-3,6-9,12,14H2,1H3,(H,47,48)(H,41,42,43)/t19-,21+/m1/s1
InChIKeyOUJXOOILCQQFFH-CTNGQTDRSA-N
XLogP7.03
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.59
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid?
The IUPAC name of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid (CID 87546846) is 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid.
What is the SMILES notation for 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid?
The canonical SMILES for 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid is CC[C@@H]1C[C@H](Nc2ncc(OCCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCC(=O)O.
What is the InChIKey of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid?
The InChIKey is OUJXOOILCQQFFH-CTNGQTDRSA-N. The full InChI is InChI=1S/C31H30F9N5O6/c1-2-19-14-21(26-22(4-5-24(44-26)31(38,39)40)45(19)28(49)51-9-6-25(47)48)43-27-41-15-23(50-8-3-7-46)20(42-27)12-16-10-17(29(32,33)34)13-18(11-16)30(35,36)37/h4-5,10-11,13,15,19,21,46H,2-3,6-9,12,14H2,1H3,(H,47,48)(H,41,42,43)/t19-,21+/m1/s1.
What are the key properties of 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid?
3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid has a molecular weight of 739.59 g/mol, XLogP of 7.03, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-hydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid is sourced from PubChem (CID 87546846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).