[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid

C26H25F3N6O3 — CID 69292369

IUPAC[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid
SMILESCn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(NC(=O)O)c3C3CCNCC3)ccc21
InChIInChI=1S/C26H25F3N6O3/c1-35-20-6-5-18(14-19(20)33-24(35)32-17-4-2-3-16(13-17)26(27,28)29)38-21-9-12-31-23(34-25(36)37)22(21)15-7-10-30-11-8-15/h2-6,9,12-15,30H,7-8,10-11H2,1H3,(H,31,34)(H,32,33)(H,36,37)
InChIKeyXSMBTSSRTTXBPZ-UHFFFAOYSA-N
MW526.52 g/mol
LogP6.08
Rot. Bonds6

About [4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid

[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid (PubChem CID 69292369) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is [4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid
PubChem CID69292369
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid
SMILESCn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(NC(=O)O)c3C3CCNCC3)ccc21
InChIInChI=1S/C26H25F3N6O3/c1-35-20-6-5-18(14-19(20)33-24(35)32-17-4-2-3-16(13-17)26(27,28)29)38-21-9-12-31-23(34-25(36)37)22(21)15-7-10-30-11-8-15/h2-6,9,12-15,30H,7-8,10-11H2,1H3,(H,31,34)(H,32,33)(H,36,37)
InChIKeyXSMBTSSRTTXBPZ-UHFFFAOYSA-N
XLogP6.08
TPSA113.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid
CID 69292266
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone
CID 159616371
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane
CID 161269377
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 58665180
N-[3-(1-methylpiperidin-4-yl)propyl]-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 59434844
1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159056198
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone
CID 158421252
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
CID 59790245
4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 21037113
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxolane-3-carboxamide
CID 59789993
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 159824014
5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 22040474

Frequently Asked Questions

What is the IUPAC name of [4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid?
The IUPAC name of [4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid (CID 69292369) is [4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid.
What is the SMILES notation for [4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid?
The canonical SMILES for [4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid is Cn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(NC(=O)O)c3C3CCNCC3)ccc21.
What is the InChIKey of [4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid?
The InChIKey is XSMBTSSRTTXBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3/c1-35-20-6-5-18(14-19(20)33-24(35)32-17-4-2-3-16(13-17)26(27,28)29)38-21-9-12-31-23(34-25(36)37)22(21)15-7-10-30-11-8-15/h2-6,9,12-15,30H,7-8,10-11H2,1H3,(H,31,34)(H,32,33)(H,36,37).
What are the key properties of [4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid?
[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid has a molecular weight of 526.52 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 69292369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).