2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide

C29H19Cl2F3N8O2 — CID 126525960

IUPAC2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide
SMILESO=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C29H19Cl2F3N8O2/c30-17-6-9-23(42-14-25(31)39-40-42)19(11-17)21-13-26(43)41(15-35-21)24(10-16-4-2-1-3-5-16)27(44)36-18-7-8-20-22(12-18)38-28(37-20)29(32,33)34/h1-9,11-15,24H,10H2,(H,36,44)(H,37,38)
InChIKeyWQHJZUUREYSLSC-UHFFFAOYSA-N
MW639.43 g/mol
LogP6.12
Rot. Bonds7

About 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide (PubChem CID 126525960) has the molecular formula C29H19Cl2F3N8O2 and a molecular weight of 639.43 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide.

Molecular Properties

Compound Name2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide
PubChem CID126525960
Molecular FormulaC29H19Cl2F3N8O2
Molecular Weight639.43 g/mol
Exact Mass638.10
IUPAC Name2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide
SMILESO=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C29H19Cl2F3N8O2/c30-17-6-9-23(42-14-25(31)39-40-42)19(11-17)21-13-26(43)41(15-35-21)24(10-16-4-2-1-3-5-16)27(44)36-18-7-8-20-22(12-18)38-28(37-20)29(32,33)34/h1-9,11-15,24H,10H2,(H,36,44)(H,37,38)
InChIKeyWQHJZUUREYSLSC-UHFFFAOYSA-N
XLogP6.12
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.43
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide?
The IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide (CID 126525960) is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide.
What is the SMILES notation for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide?
The canonical SMILES for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide is O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide?
The InChIKey is WQHJZUUREYSLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2F3N8O2/c30-17-6-9-23(42-14-25(31)39-40-42)19(11-17)21-13-26(43)41(15-35-21)24(10-16-4-2-1-3-5-16)27(44)36-18-7-8-20-22(12-18)38-28(37-20)29(32,33)34/h1-9,11-15,24H,10H2,(H,36,44)(H,37,38).
What are the key properties of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide?
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide has a molecular weight of 639.43 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide is sourced from PubChem (CID 126525960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).