tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate

C26H29ClF3N5O4 — CID 118401954

IUPACtert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate
SMILESCc1cc(C(=O)Nc2nc3cc(OC(F)(F)F)cc(Cl)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C26H29ClF3N5O4/c1-15-11-16(8-9-31-15)22(36)33-23-32-20-13-18(38-26(28,29)30)12-19(27)21(20)35(23)17-7-5-6-10-34(14-17)24(37)39-25(2,3)4/h8-9,11-13,17H,5-7,10,14H2,1-4H3,(H,32,33,36)/t17-/m1/s1
InChIKeyHWLUNXGOWQADAX-QGZVFWFLSA-N
MW568.00 g/mol
LogP6.51
Rot. Bonds4

About tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate

tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 118401954) has the molecular formula C26H29ClF3N5O4 and a molecular weight of 568.00 g/mol. Its IUPAC name is tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate
PubChem CID118401954
Molecular FormulaC26H29ClF3N5O4
Molecular Weight568.00 g/mol
Exact Mass567.19
IUPAC Nametert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate
SMILESCc1cc(C(=O)Nc2nc3cc(OC(F)(F)F)cc(Cl)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C26H29ClF3N5O4/c1-15-11-16(8-9-31-15)22(36)33-23-32-20-13-18(38-26(28,29)30)12-19(27)21(20)35(23)17-7-5-6-10-34(14-17)24(37)39-25(2,3)4/h8-9,11-13,17H,5-7,10,14H2,1-4H3,(H,32,33,36)/t17-/m1/s1
InChIKeyHWLUNXGOWQADAX-QGZVFWFLSA-N
XLogP6.51
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.00
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl](methyl)amino}-1H-1,3-benzodiazol-5-yl)oxy]-N-methylpyridine-2-carboxamide
CID 22041261
N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methylpyridine-4-carboxamide
CID 11633266
4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 21037138
4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpyridine-2-carboxamide
CID 21037139
4-[2-[4-chloro-2-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpyridine-2-carboxamide
CID 21037248
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
CID 22040394
4-[2-[4-chloro-2-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040488
4-[2-[2-chloro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040495
N-(2-acetamidoethyl)-4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040521
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-ethylpyridine-2-carboxamide
CID 22040738
4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040755
4-[2-(2-chloro-5-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040872

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate (CID 118401954) is tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate is Cc1cc(C(=O)Nc2nc3cc(OC(F)(F)F)cc(Cl)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1.
What is the InChIKey of tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate?
The InChIKey is HWLUNXGOWQADAX-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H29ClF3N5O4/c1-15-11-16(8-9-31-15)22(36)33-23-32-20-13-18(38-26(28,29)30)12-19(27)21(20)35(23)17-7-5-6-10-34(14-17)24(37)39-25(2,3)4/h8-9,11-13,17H,5-7,10,14H2,1-4H3,(H,32,33,36)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate?
tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 568.00 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-5-(trifluoromethoxy)benzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 118401954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).