4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

C20H13ClF3N5O2 — CID 162675231

IUPAC4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C20H13ClF3N5O2/c1-11-26-19(31-28-11)16-10-25-29(17(16)20(22,23)24)15-8-6-14(7-9-15)27-18(30)12-2-4-13(21)5-3-12/h2-10H,1H3,(H,27,30)
InChIKeyPDPANEAPDSBWIL-UHFFFAOYSA-N
MW447.80 g/mol
LogP5.16
Rot. Bonds4

About 4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (PubChem CID 162675231) has the molecular formula C20H13ClF3N5O2 and a molecular weight of 447.80 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
PubChem CID162675231
Molecular FormulaC20H13ClF3N5O2
Molecular Weight447.80 g/mol
Exact Mass447.07
IUPAC Name4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C20H13ClF3N5O2/c1-11-26-19(31-28-11)16-10-25-29(17(16)20(22,23)24)15-8-6-14(7-9-15)27-18(30)12-2-4-13(21)5-3-12/h2-10H,1H3,(H,27,30)
InChIKeyPDPANEAPDSBWIL-UHFFFAOYSA-N
XLogP5.16
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (CID 162675231) is 4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is Cc1noc(-c2cnn(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)c2C(F)(F)F)n1.
What is the InChIKey of 4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The InChIKey is PDPANEAPDSBWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O2/c1-11-26-19(31-28-11)16-10-25-29(17(16)20(22,23)24)15-8-6-14(7-9-15)27-18(30)12-2-4-13(21)5-3-12/h2-10H,1H3,(H,27,30).
What are the key properties of 4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide has a molecular weight of 447.80 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 162675231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).