tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate

C26H29Cl3F3N5O2 — CID 86674334

IUPACtert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)OC(C)(C)C)c2Cl)nc2cc(Cl)c(N3CCCC(C(F)(F)F)C3)cc21
InChIInChI=1S/C26H29Cl3F3N5O2/c1-25(2,3)39-24(38)33-12-14-7-8-16(27)22(21(14)29)35-23-34-18-10-17(28)19(11-20(18)36(23)4)37-9-5-6-15(13-37)26(30,31)32/h7-8,10-11,15H,5-6,9,12-13H2,1-4H3,(H,33,38)(H,34,35)
InChIKeyZFDTVHMAUQKZJK-UHFFFAOYSA-N
MW606.90 g/mol
LogP8.08
Rot. Bonds5

About tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 86674334) has the molecular formula C26H29Cl3F3N5O2 and a molecular weight of 606.90 g/mol. Its IUPAC name is tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate
PubChem CID86674334
Molecular FormulaC26H29Cl3F3N5O2
Molecular Weight606.90 g/mol
Exact Mass605.13
IUPAC Nametert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)OC(C)(C)C)c2Cl)nc2cc(Cl)c(N3CCCC(C(F)(F)F)C3)cc21
InChIInChI=1S/C26H29Cl3F3N5O2/c1-25(2,3)39-24(38)33-12-14-7-8-16(27)22(21(14)29)35-23-34-18-10-17(28)19(11-20(18)36(23)4)37-9-5-6-15(13-37)26(30,31)32/h7-8,10-11,15H,5-6,9,12-13H2,1-4H3,(H,33,38)(H,34,35)
InChIKeyZFDTVHMAUQKZJK-UHFFFAOYSA-N
XLogP8.08
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide
CID 88538193
N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-5-fluoropyridine-3-carboxamide
CID 88538210
N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide
CID 162561004
5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
CID 123607101
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 88538164
ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
CID 67957576
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
CID 88539190
N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 67978850
2-[2,6-dichloro-3-[[(2-fluoro-4-hydroxybenzoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 88539157
tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate
CID 137477327
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
CID 147801421
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide
CID 147481973

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate (CID 86674334) is tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate is Cn1c(Nc2c(Cl)ccc(CNC(=O)OC(C)(C)C)c2Cl)nc2cc(Cl)c(N3CCCC(C(F)(F)F)C3)cc21.
What is the InChIKey of tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate?
The InChIKey is ZFDTVHMAUQKZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl3F3N5O2/c1-25(2,3)39-24(38)33-12-14-7-8-16(27)22(21(14)29)35-23-34-18-10-17(28)19(11-20(18)36(23)4)37-9-5-6-15(13-37)26(30,31)32/h7-8,10-11,15H,5-6,9,12-13H2,1-4H3,(H,33,38)(H,34,35).
What are the key properties of tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 606.90 g/mol, XLogP of 8.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 86674334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).