1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C26H21Cl2F3N6O2 — CID 72949599

IUPAC1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(N2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)cc1Cl
InChIInChI=1S/C26H21Cl2F3N6O2/c27-18-7-5-15(13-17(18)26(29,30)31)32-25(39)35-20-8-6-16(14-19(20)28)36-9-11-37(12-10-36)24(38)23-33-21-3-1-2-4-22(21)34-23/h1-8,13-14H,9-12H2,(H,33,34)(H2,32,35,39)
InChIKeyLEDBQXVIZHKJRS-UHFFFAOYSA-N
MW577.39 g/mol
LogP6.49
Rot. Bonds4

About 1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 72949599) has the molecular formula C26H21Cl2F3N6O2 and a molecular weight of 577.39 g/mol. Its IUPAC name is 1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID72949599
Molecular FormulaC26H21Cl2F3N6O2
Molecular Weight577.39 g/mol
Exact Mass576.11
IUPAC Name1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(N2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)cc1Cl
InChIInChI=1S/C26H21Cl2F3N6O2/c27-18-7-5-15(13-17(18)26(29,30)31)32-25(39)35-20-8-6-16(14-19(20)28)36-9-11-37(12-10-36)24(38)23-33-21-3-1-2-4-22(21)34-23/h1-8,13-14H,9-12H2,(H,33,34)(H2,32,35,39)
InChIKeyLEDBQXVIZHKJRS-UHFFFAOYSA-N
XLogP6.49
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.39
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 72949599) is 1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(N2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)cc1Cl.
What is the InChIKey of 1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is LEDBQXVIZHKJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N6O2/c27-18-7-5-15(13-17(18)26(29,30)31)32-25(39)35-20-8-6-16(14-19(20)28)36-9-11-37(12-10-36)24(38)23-33-21-3-1-2-4-22(21)34-23/h1-8,13-14H,9-12H2,(H,33,34)(H2,32,35,39).
What are the key properties of 1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 577.39 g/mol, XLogP of 6.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 72949599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).