2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

C29H26ClF3N4O2 — CID 56971112

IUPAC2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)NC4(c5cccc(C(F)(F)F)c5)CC4)cc2[nH]1)OC(C)(C)C3
InChIInChI=1S/C29H26ClF3N4O2/c1-15-6-4-9-20(30)22(15)35-26-34-21-13-18(24-19(23(21)36-26)14-27(2,3)39-24)25(38)37-28(10-11-28)16-7-5-8-17(12-16)29(31,32)33/h4-9,12-13H,10-11,14H2,1-3H3,(H,37,38)(H2,34,35,36)
InChIKeyONHNGUMDKFZFCF-UHFFFAOYSA-N
MW555.00 g/mol
LogP7.42
Rot. Bonds5

About 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 56971112) has the molecular formula C29H26ClF3N4O2 and a molecular weight of 555.00 g/mol. Its IUPAC name is 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID56971112
Molecular FormulaC29H26ClF3N4O2
Molecular Weight555.00 g/mol
Exact Mass554.17
IUPAC Name2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)NC4(c5cccc(C(F)(F)F)c5)CC4)cc2[nH]1)OC(C)(C)C3
InChIInChI=1S/C29H26ClF3N4O2/c1-15-6-4-9-20(30)22(15)35-26-34-21-13-18(24-19(23(21)36-26)14-27(2,3)39-24)25(38)37-28(10-11-28)16-7-5-8-17(12-16)29(31,32)33/h4-9,12-13H,10-11,14H2,1-3H3,(H,37,38)(H2,34,35,36)
InChIKeyONHNGUMDKFZFCF-UHFFFAOYSA-N
XLogP7.42
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 56971112) is 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is Cc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)NC4(c5cccc(C(F)(F)F)c5)CC4)cc2[nH]1)OC(C)(C)C3.
What is the InChIKey of 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is ONHNGUMDKFZFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2/c1-15-6-4-9-20(30)22(15)35-26-34-21-13-18(24-19(23(21)36-26)14-27(2,3)39-24)25(38)37-28(10-11-28)16-7-5-8-17(12-16)29(31,32)33/h4-9,12-13H,10-11,14H2,1-3H3,(H,37,38)(H2,34,35,36).
What are the key properties of 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 555.00 g/mol, XLogP of 7.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 56971112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).