2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid

C23H19F2N3O3S — CID 11612219

IUPAC2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2CC2C(=O)O)ccc1-c1nnc(-c2ccc(OC(CF)CF)c(C#N)c2)s1
InChIInChI=1S/C23H19F2N3O3S/c1-12-6-13(18-8-19(18)23(29)30)2-4-17(12)22-28-27-21(32-22)14-3-5-20(15(7-14)11-26)31-16(9-24)10-25/h2-7,16,18-19H,8-10H2,1H3,(H,29,30)
InChIKeyDGFVXRCPMQAKSQ-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.93
Rot. Bonds8

About 2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid

2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 11612219) has the molecular formula C23H19F2N3O3S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
PubChem CID11612219
Molecular FormulaC23H19F2N3O3S
Molecular Weight455.49 g/mol
Exact Mass455.11
IUPAC Name2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2CC2C(=O)O)ccc1-c1nnc(-c2ccc(OC(CF)CF)c(C#N)c2)s1
InChIInChI=1S/C23H19F2N3O3S/c1-12-6-13(18-8-19(18)23(29)30)2-4-17(12)22-28-27-21(32-22)14-3-5-20(15(7-14)11-26)31-16(9-24)10-25/h2-7,16,18-19H,8-10H2,1H3,(H,29,30)
InChIKeyDGFVXRCPMQAKSQ-UHFFFAOYSA-N
XLogP4.93
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid (CID 11612219) is 2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid is Cc1cc(C2CC2C(=O)O)ccc1-c1nnc(-c2ccc(OC(CF)CF)c(C#N)c2)s1.
What is the InChIKey of 2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DGFVXRCPMQAKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3S/c1-12-6-13(18-8-19(18)23(29)30)2-4-17(12)22-28-27-21(32-22)14-3-5-20(15(7-14)11-26)31-16(9-24)10-25/h2-7,16,18-19H,8-10H2,1H3,(H,29,30).
What are the key properties of 2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 455.49 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11612219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).