2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone

C30H31ClF3N5O2 — CID 159255162

IUPAC2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone
SMILESCC(C)N1CCC(C(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3Cl)n4C)ccn2)CC1
InChIInChI=1S/C30H31ClF3N5O2/c1-18(2)39-12-9-19(10-13-39)28(40)16-21-15-23(8-11-35-21)41-22-5-7-27-26(17-22)37-29(38(27)3)36-25-14-20(30(32,33)34)4-6-24(25)31/h4-8,11,14-15,17-19H,9-10,12-13,16H2,1-3H3,(H,36,37)
InChIKeyKVUMZACZSKPALN-UHFFFAOYSA-N
MW586.06 g/mol
LogP7.41
Rot. Bonds8

About 2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone

2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone (PubChem CID 159255162) has the molecular formula C30H31ClF3N5O2 and a molecular weight of 586.06 g/mol. Its IUPAC name is 2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone
PubChem CID159255162
Molecular FormulaC30H31ClF3N5O2
Molecular Weight586.06 g/mol
Exact Mass585.21
IUPAC Name2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone
SMILESCC(C)N1CCC(C(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3Cl)n4C)ccn2)CC1
InChIInChI=1S/C30H31ClF3N5O2/c1-18(2)39-12-9-19(10-13-39)28(40)16-21-15-23(8-11-35-21)41-22-5-7-27-26(17-22)37-29(38(27)3)36-25-14-20(30(32,33)34)4-6-24(25)31/h4-8,11,14-15,17-19H,9-10,12-13,16H2,1-3H3,(H,36,37)
InChIKeyKVUMZACZSKPALN-UHFFFAOYSA-N
XLogP7.41
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one
CID 152815154
N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 59790215
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 90819101
1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one
CID 148735677
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone
CID 158421252
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone
CID 159616371
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-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 161210208
1-[4-[2-(2,4-difluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-methylpiperidin-1-yl)propan-2-one
CID 159619336
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 59790212
N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
CID 59790124
N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 69034357

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone?
The IUPAC name of 2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone (CID 159255162) is 2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone.
What is the SMILES notation for 2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone?
The canonical SMILES for 2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone is CC(C)N1CCC(C(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3Cl)n4C)ccn2)CC1.
What is the InChIKey of 2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone?
The InChIKey is KVUMZACZSKPALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O2/c1-18(2)39-12-9-19(10-13-39)28(40)16-21-15-23(8-11-35-21)41-22-5-7-27-26(17-22)37-29(38(27)3)36-25-14-20(30(32,33)34)4-6-24(25)31/h4-8,11,14-15,17-19H,9-10,12-13,16H2,1-3H3,(H,36,37).
What are the key properties of 2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone?
2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone has a molecular weight of 586.06 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone is sourced from PubChem (CID 159255162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).