1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C21H14ClF4N5O — CID 53497487

IUPAC1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C21H14ClF4N5O/c22-15-3-1-2-13(8-15)14-4-7-19(27-10-14)21(25,26)20(32,11-31-12-28-29-30-31)17-6-5-16(23)9-18(17)24/h1-10,12,32H,11H2
InChIKeyGNIKWJWEACQTNW-UHFFFAOYSA-N
MW463.82 g/mol
LogP4.35
Rot. Bonds6

About 1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 53497487) has the molecular formula C21H14ClF4N5O and a molecular weight of 463.82 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID53497487
Molecular FormulaC21H14ClF4N5O
Molecular Weight463.82 g/mol
Exact Mass463.08
IUPAC Name1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C21H14ClF4N5O/c22-15-3-1-2-13(8-15)14-4-7-19(27-10-14)21(25,26)20(32,11-31-12-28-29-30-31)17-6-5-16(23)9-18(17)24/h1-10,12,32H,11H2
InChIKeyGNIKWJWEACQTNW-UHFFFAOYSA-N
XLogP4.35
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 53497487) is 1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2cccc(Cl)c2)cn1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is GNIKWJWEACQTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O/c22-15-3-1-2-13(8-15)14-4-7-19(27-10-14)21(25,26)20(32,11-31-12-28-29-30-31)17-6-5-16(23)9-18(17)24/h1-10,12,32H,11H2.
What are the key properties of 1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 463.82 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 53497487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).