tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate

C29H34Cl2F3N5O4 — CID 137477327

About tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 137477327) has the molecular formula C29H34Cl2F3N5O4 and a molecular weight of 644.52 g/mol. Its IUPAC name is tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate
• PubChem CID: 137477327
• Molecular Formula: C29H34Cl2F3N5O4
• Molecular Weight: 644.52 g/mol
• Exact Mass: 643.19
• IUPAC Name: tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)OC(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(F)CC3)c(OCC(F)F)cc21
• InChI: InChI=1S/C29H34Cl2F3N5O4/c1-29(2,3)43-28(41)35-13-15-5-10-19(30)25(24(15)31)38-27-37-20-11-18(26(40)36-17-8-6-16(32)7-9-17)22(42-14-23(33)34)12-21(20)39(27)4/h5,10-12,16-17,23H,6-9,13-14H2,1-4H3,(H,35,41)(H,36,40)(H,37,38)
• InChIKey: WLLXHINMOQSHLI-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 106.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.52
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate?

The IUPAC name of 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) is tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate is Cn1c(Nc2c(Cl)ccc(CNC(=O)OC(C)(C)C)c2Cl)nc2cc(C(=O)NC3CCC(F)CC3)c(OCC(F)F)cc21.

What is the InChIKey of tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate?

The InChIKey is WLLXHINMOQSHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2F3N5O4/c1-29(2,3)43-28(41)35-13-15-5-10-19(30)25(24(15)31)38-27-37-20-11-18(26(40)36-17-8-6-16(32)7-9-17)22(42-14-23(33)34)12-21(20)39(27)4/h5,10-12,16-17,23H,6-9,13-14H2,1-4H3,(H,35,41)(H,36,40)(H,37,38).

What are the key properties of tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate?

tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 644.52 g/mol, XLogP of 7.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 137477327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).