(2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine

C26H31ClF3N5O5 — CID 174084800

IUPAC(2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine
SMILESCCc1nc(C(OC2COC(c3ccccc3)OC2C)[C@H](CN)OCOC)n(-c2cc(Cl)cnc2C(F)(F)F)n1
InChIInChI=1S/C26H31ClF3N5O5/c1-4-21-33-24(35(34-21)18-10-17(27)12-32-23(18)26(28,29)30)22(19(11-31)38-14-36-3)40-20-13-37-25(39-15(20)2)16-8-6-5-7-9-16/h5-10,12,15,19-20,22,25H,4,11,13-14,31H2,1-3H3/t15?,19-,20?,22?,25?/m0/s1
InChIKeyJVFUJVZMLXSNFV-YAXZWVOOSA-N
MW586.01 g/mol
LogP4.41
Rot. Bonds11

About (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine

(2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine (PubChem CID 174084800) has the molecular formula C26H31ClF3N5O5 and a molecular weight of 586.01 g/mol. Its IUPAC name is (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine.

Molecular Properties

Compound Name(2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine
PubChem CID174084800
Molecular FormulaC26H31ClF3N5O5
Molecular Weight586.01 g/mol
Exact Mass585.20
IUPAC Name(2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine
SMILESCCc1nc(C(OC2COC(c3ccccc3)OC2C)[C@H](CN)OCOC)n(-c2cc(Cl)cnc2C(F)(F)F)n1
InChIInChI=1S/C26H31ClF3N5O5/c1-4-21-33-24(35(34-21)18-10-17(27)12-32-23(18)26(28,29)30)22(19(11-31)38-14-36-3)40-20-13-37-25(39-15(20)2)16-8-6-5-7-9-16/h5-10,12,15,19-20,22,25H,4,11,13-14,31H2,1-3H3/t15?,19-,20?,22?,25?/m0/s1
InChIKeyJVFUJVZMLXSNFV-YAXZWVOOSA-N
XLogP4.41
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.01
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine?
The IUPAC name of (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine (CID 174084800) is (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine.
What is the SMILES notation for (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine?
The canonical SMILES for (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine is CCc1nc(C(OC2COC(c3ccccc3)OC2C)[C@H](CN)OCOC)n(-c2cc(Cl)cnc2C(F)(F)F)n1.
What is the InChIKey of (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine?
The InChIKey is JVFUJVZMLXSNFV-YAXZWVOOSA-N. The full InChI is InChI=1S/C26H31ClF3N5O5/c1-4-21-33-24(35(34-21)18-10-17(27)12-32-23(18)26(28,29)30)22(19(11-31)38-14-36-3)40-20-13-37-25(39-15(20)2)16-8-6-5-7-9-16/h5-10,12,15,19-20,22,25H,4,11,13-14,31H2,1-3H3/t15?,19-,20?,22?,25?/m0/s1.
What are the key properties of (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine?
(2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine has a molecular weight of 586.01 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine is sourced from PubChem (CID 174084800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).