(3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C24H21ClF6N5O4P — CID 166059887

IUPAC(3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESO=C(C[C@@H](Cc1cc(F)c(F)cc1F)NP1(=O)OCC(c2cccc(Cl)c2)O1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C24H21ClF6N5O4P/c25-15-3-1-2-13(6-15)20-12-39-41(38,40-20)34-16(7-14-8-18(27)19(28)10-17(14)26)9-22(37)35-4-5-36-21(11-35)32-33-23(36)24(29,30)31/h1-3,6,8,10,16,20H,4-5,7,9,11-12H2,(H,34,38)/t16-,20?,41?/m1/s1
InChIKeyUXAFDEVOZDPGQM-FDIXKCRDSA-N
MW623.88 g/mol
LogP5.20
Rot. Bonds7

About (3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 166059887) has the molecular formula C24H21ClF6N5O4P and a molecular weight of 623.88 g/mol. Its IUPAC name is (3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID166059887
Molecular FormulaC24H21ClF6N5O4P
Molecular Weight623.88 g/mol
Exact Mass623.09
IUPAC Name(3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESO=C(C[C@@H](Cc1cc(F)c(F)cc1F)NP1(=O)OCC(c2cccc(Cl)c2)O1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C24H21ClF6N5O4P/c25-15-3-1-2-13(6-15)20-12-39-41(38,40-20)34-16(7-14-8-18(27)19(28)10-17(14)26)9-22(37)35-4-5-36-21(11-35)32-33-23(36)24(29,30)31/h1-3,6,8,10,16,20H,4-5,7,9,11-12H2,(H,34,38)/t16-,20?,41?/m1/s1
InChIKeyUXAFDEVOZDPGQM-FDIXKCRDSA-N
XLogP5.20
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.88
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 166059887) is (3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is O=C(C[C@@H](Cc1cc(F)c(F)cc1F)NP1(=O)OCC(c2cccc(Cl)c2)O1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is UXAFDEVOZDPGQM-FDIXKCRDSA-N. The full InChI is InChI=1S/C24H21ClF6N5O4P/c25-15-3-1-2-13(6-15)20-12-39-41(38,40-20)34-16(7-14-8-18(27)19(28)10-17(14)26)9-22(37)35-4-5-36-21(11-35)32-33-23(36)24(29,30)31/h1-3,6,8,10,16,20H,4-5,7,9,11-12H2,(H,34,38)/t16-,20?,41?/m1/s1.
What are the key properties of (3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 623.88 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 166059887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).