2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C30H36ClF4N5O3 — CID 46909124

IUPAC2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCCF)cc21
InChIInChI=1S/C30H36ClF4N5O3/c1-29(2,3)27(42)36-16-17-5-10-21(31)22(13-17)38-28-39-23-14-20(25(43-12-11-32)15-24(23)40(28)4)26(41)37-19-8-6-18(7-9-19)30(33,34)35/h5,10,13-15,18-19H,6-9,11-12,16H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)
InChIKeyYVKFHTRRRCTPCB-UHFFFAOYSA-N
MW626.10 g/mol
LogP6.83
Rot. Bonds9

About 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 46909124) has the molecular formula C30H36ClF4N5O3 and a molecular weight of 626.10 g/mol. Its IUPAC name is 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID46909124
Molecular FormulaC30H36ClF4N5O3
Molecular Weight626.10 g/mol
Exact Mass625.24
IUPAC Name2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCCF)cc21
InChIInChI=1S/C30H36ClF4N5O3/c1-29(2,3)27(42)36-16-17-5-10-21(31)22(13-17)38-28-39-23-14-20(25(43-12-11-32)15-24(23)40(28)4)26(41)37-19-8-6-18(7-9-19)30(33,34)35/h5,10,13-15,18-19H,6-9,11-12,16H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)
InChIKeyYVKFHTRRRCTPCB-UHFFFAOYSA-N
XLogP6.83
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.10
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 46909124) is 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is Cn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCCF)cc21.
What is the InChIKey of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is YVKFHTRRRCTPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF4N5O3/c1-29(2,3)27(42)36-16-17-5-10-21(31)22(13-17)38-28-39-23-14-20(25(43-12-11-32)15-24(23)40(28)4)26(41)37-19-8-6-18(7-9-19)30(33,34)35/h5,10,13-15,18-19H,6-9,11-12,16H2,1-4H3,(H,36,42)(H,37,41)(H,38,39).
What are the key properties of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 626.10 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-fluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 46909124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).