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YKQSXOWPAOJTCH-UHFFFAOYSA-N

C29H26F3N7O — CID 118374821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(CN)nn3)cc2)n1
InChIInChI=1S/C29H26F3N7O/c1-34-28(40)15-10-23-16-27(21-4-2-19(3-5-21)20-6-8-22(9-7-20)29(30,31)32)39(36-23)26-13-11-25(12-14-26)38-18-24(17-33)35-37-38/h2-9,11-14,16,18H,10,15,17,33H2,1H3,(H,34,40)
InChIKeyYKQSXOWPAOJTCH-UHFFFAOYSA-N
MW545.57 g/mol
LogP4.94
Rot. Bonds8

About YKQSXOWPAOJTCH-UHFFFAOYSA-N

YKQSXOWPAOJTCH-UHFFFAOYSA-N (PubChem CID 118374821) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NameYKQSXOWPAOJTCH-UHFFFAOYSA-N
PubChem CID118374821
Molecular FormulaC29H26F3N7O
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC Name3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(CN)nn3)cc2)n1
InChIInChI=1S/C29H26F3N7O/c1-34-28(40)15-10-23-16-27(21-4-2-19(3-5-21)20-6-8-22(9-7-20)29(30,31)32)39(36-23)26-13-11-25(12-14-26)38-18-24(17-33)35-37-38/h2-9,11-14,16,18H,10,15,17,33H2,1H3,(H,34,40)
InChIKeyYKQSXOWPAOJTCH-UHFFFAOYSA-N
XLogP4.94
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of YKQSXOWPAOJTCH-UHFFFAOYSA-N?
The IUPAC name of YKQSXOWPAOJTCH-UHFFFAOYSA-N (CID 118374821) is 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide.
What is the SMILES notation for YKQSXOWPAOJTCH-UHFFFAOYSA-N?
The canonical SMILES for YKQSXOWPAOJTCH-UHFFFAOYSA-N is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(CN)nn3)cc2)n1.
What is the InChIKey of YKQSXOWPAOJTCH-UHFFFAOYSA-N?
The InChIKey is YKQSXOWPAOJTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-34-28(40)15-10-23-16-27(21-4-2-19(3-5-21)20-6-8-22(9-7-20)29(30,31)32)39(36-23)26-13-11-25(12-14-26)38-18-24(17-33)35-37-38/h2-9,11-14,16,18H,10,15,17,33H2,1H3,(H,34,40).
What are the key properties of YKQSXOWPAOJTCH-UHFFFAOYSA-N?
YKQSXOWPAOJTCH-UHFFFAOYSA-N has a molecular weight of 545.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for YKQSXOWPAOJTCH-UHFFFAOYSA-N is sourced from PubChem (CID 118374821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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