(2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C24H20F7N5O2S — CID 118362544

IUPAC(2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESO=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccc(C3CC3)s2)=C1c1nn[nH]n1
InChIInChI=1S/C24H20F7N5O2S/c25-16-10-13(38-9-1-8-23(26,27)28)4-5-15(16)22(24(29,30)31)11-14(18-7-6-17(39-18)12-2-3-12)19(21(37)32-22)20-33-35-36-34-20/h4-7,10,12H,1-3,8-9,11H2,(H,32,37)(H,33,34,35,36)/t22-/m0/s1
InChIKeyOCIJLERLWKVYMC-QFIPXVFZSA-N
MW575.51 g/mol
LogP5.89
Rot. Bonds8

About (2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

(2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 118362544) has the molecular formula C24H20F7N5O2S and a molecular weight of 575.51 g/mol. Its IUPAC name is (2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID118362544
Molecular FormulaC24H20F7N5O2S
Molecular Weight575.51 g/mol
Exact Mass575.12
IUPAC Name(2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESO=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccc(C3CC3)s2)=C1c1nn[nH]n1
InChIInChI=1S/C24H20F7N5O2S/c25-16-10-13(38-9-1-8-23(26,27)28)4-5-15(16)22(24(29,30)31)11-14(18-7-6-17(39-18)12-2-3-12)19(21(37)32-22)20-33-35-36-34-20/h4-7,10,12H,1-3,8-9,11H2,(H,32,37)(H,33,34,35,36)/t22-/m0/s1
InChIKeyOCIJLERLWKVYMC-QFIPXVFZSA-N
XLogP5.89
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.51
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 118362544) is (2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccc(C3CC3)s2)=C1c1nn[nH]n1.
What is the InChIKey of (2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is OCIJLERLWKVYMC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20F7N5O2S/c25-16-10-13(38-9-1-8-23(26,27)28)4-5-15(16)22(24(29,30)31)11-14(18-7-6-17(39-18)12-2-3-12)19(21(37)32-22)20-33-35-36-34-20/h4-7,10,12H,1-3,8-9,11H2,(H,32,37)(H,33,34,35,36)/t22-/m0/s1.
What are the key properties of (2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
(2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 575.51 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 118362544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).