(2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one

C22H21ClF3N5O3S — CID 137126030

IUPAC(2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one
SMILESCCc1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@H](c3ccc(OCCCC(F)(F)F)cc3Cl)C2)s1
InChIInChI=1S/C22H21ClF3N5O3S/c1-2-13-5-7-18(35-13)15-11-17(27-20(32)19(15)31-21(33)28-29-30-31)14-6-4-12(10-16(14)23)34-9-3-8-22(24,25)26/h4-7,10,17H,2-3,8-9,11H2,1H3,(H,27,32)(H,28,30,33)/t17-/m0/s1
InChIKeyJOVAPGIWTSHPNY-KRWDZBQOSA-N
MW527.96 g/mol
LogP4.59
Rot. Bonds8

About (2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one

(2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one (PubChem CID 137126030) has the molecular formula C22H21ClF3N5O3S and a molecular weight of 527.96 g/mol. Its IUPAC name is (2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one.

Molecular Properties

Compound Name(2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one
PubChem CID137126030
Molecular FormulaC22H21ClF3N5O3S
Molecular Weight527.96 g/mol
Exact Mass527.10
IUPAC Name(2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one
SMILESCCc1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@H](c3ccc(OCCCC(F)(F)F)cc3Cl)C2)s1
InChIInChI=1S/C22H21ClF3N5O3S/c1-2-13-5-7-18(35-13)15-11-17(27-20(32)19(15)31-21(33)28-29-30-31)14-6-4-12(10-16(14)23)34-9-3-8-22(24,25)26/h4-7,10,17H,2-3,8-9,11H2,1H3,(H,27,32)(H,28,30,33)/t17-/m0/s1
InChIKeyJOVAPGIWTSHPNY-KRWDZBQOSA-N
XLogP4.59
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.96
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one?
The IUPAC name of (2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one (CID 137126030) is (2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one.
What is the SMILES notation for (2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one?
The canonical SMILES for (2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one is CCc1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@H](c3ccc(OCCCC(F)(F)F)cc3Cl)C2)s1.
What is the InChIKey of (2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one?
The InChIKey is JOVAPGIWTSHPNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClF3N5O3S/c1-2-13-5-7-18(35-13)15-11-17(27-20(32)19(15)31-21(33)28-29-30-31)14-6-4-12(10-16(14)23)34-9-3-8-22(24,25)26/h4-7,10,17H,2-3,8-9,11H2,1H3,(H,27,32)(H,28,30,33)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one?
(2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one has a molecular weight of 527.96 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5-ethylthiophen-2-yl)-5-(5-oxo-1H-tetrazol-4-yl)-2,3-dihydro-1H-pyridin-6-one is sourced from PubChem (CID 137126030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).