N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C30H32ClF2N5O3 — CID 88860613

IUPACN-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2Cl)nc2cc(C(=O)NCc3ccccc3)c(OCC(F)F)cc21
InChIInChI=1S/C30H32ClF2N5O3/c1-30(2,3)28(40)35-16-19-10-11-21(31)22(12-19)36-29-37-23-13-20(27(39)34-15-18-8-6-5-7-9-18)25(41-17-26(32)33)14-24(23)38(29)4/h5-14,26H,15-17H2,1-4H3,(H,34,39)(H,35,40)(H,36,37)
InChIKeyFVKCVNQFCFFPEV-UHFFFAOYSA-N
MW584.07 g/mol
LogP6.21
Rot. Bonds10

About N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 88860613) has the molecular formula C30H32ClF2N5O3 and a molecular weight of 584.07 g/mol. Its IUPAC name is N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID88860613
Molecular FormulaC30H32ClF2N5O3
Molecular Weight584.07 g/mol
Exact Mass583.22
IUPAC NameN-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2Cl)nc2cc(C(=O)NCc3ccccc3)c(OCC(F)F)cc21
InChIInChI=1S/C30H32ClF2N5O3/c1-30(2,3)28(40)35-16-19-10-11-21(31)22(12-19)36-29-37-23-13-20(27(39)34-15-18-8-6-5-7-9-18)25(41-17-26(32)33)14-24(23)38(29)4/h5-14,26H,15-17H2,1-4H3,(H,34,39)(H,35,40)(H,36,37)
InChIKeyFVKCVNQFCFFPEV-UHFFFAOYSA-N
XLogP6.21
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.07
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid
CID 123723505
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908544
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 56839528
2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908737
6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 46909028
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 46909124
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 86669297
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide
CID 137477284
2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 88573308
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 56839973
N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 123940270
N-(5-chloro-3-methyl-2-pyridinyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 160734102

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 88860613) is N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2Cl)nc2cc(C(=O)NCc3ccccc3)c(OCC(F)F)cc21.
What is the InChIKey of N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is FVKCVNQFCFFPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N5O3/c1-30(2,3)28(40)35-16-19-10-11-21(31)22(12-19)36-29-37-23-13-20(27(39)34-15-18-8-6-5-7-9-18)25(41-17-26(32)33)14-24(23)38(29)4/h5-14,26H,15-17H2,1-4H3,(H,34,39)(H,35,40)(H,36,37).
What are the key properties of N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 584.07 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 88860613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).