N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C30H31ClF9N5O3 — CID 91099799

IUPACN-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)c(F)cc2Cl)nc2cc(C(O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H31ClF9N5O3/c1-45-22-11-23(48-13-24(33)34)17(25(46)42-16-4-2-15(3-5-16)29(35,36)37)9-21(22)44-27(45)43-20-8-14(19(32)10-18(20)31)12-41-26(47)28(6-7-28)30(38,39)40/h8-11,15-16,24-25,42,46H,2-7,12-13H2,1H3,(H,41,47)(H,43,44)
InChIKeyIBEVYBMKPVONKO-UHFFFAOYSA-N
MW716.04 g/mol
LogP7.41
Rot. Bonds11

About N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 91099799) has the molecular formula C30H31ClF9N5O3 and a molecular weight of 716.04 g/mol. Its IUPAC name is N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID91099799
Molecular FormulaC30H31ClF9N5O3
Molecular Weight716.04 g/mol
Exact Mass715.20
IUPAC NameN-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)c(F)cc2Cl)nc2cc(C(O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H31ClF9N5O3/c1-45-22-11-23(48-13-24(33)34)17(25(46)42-16-4-2-15(3-5-16)29(35,36)37)9-21(22)44-27(45)43-20-8-14(19(32)10-18(20)31)12-41-26(47)28(6-7-28)30(38,39)40/h8-11,15-16,24-25,42,46H,2-7,12-13H2,1H3,(H,41,47)(H,43,44)
InChIKeyIBEVYBMKPVONKO-UHFFFAOYSA-N
XLogP7.41
TPSA100.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.04
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 91099799) is N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Cn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)c(F)cc2Cl)nc2cc(C(O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21.
What is the InChIKey of N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is IBEVYBMKPVONKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF9N5O3/c1-45-22-11-23(48-13-24(33)34)17(25(46)42-16-4-2-15(3-5-16)29(35,36)37)9-21(22)44-27(45)43-20-8-14(19(32)10-18(20)31)12-41-26(47)28(6-7-28)30(38,39)40/h8-11,15-16,24-25,42,46H,2-7,12-13H2,1H3,(H,41,47)(H,43,44).
What are the key properties of N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 716.04 g/mol, XLogP of 7.41, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-5-[[6-(2,2-difluoroethoxy)-5-[hydroxy-[[4-(trifluoromethyl)cyclohexyl]amino]methyl]-1-methylbenzimidazol-2-yl]amino]-2-fluorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 91099799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).