N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide

C29H30F4N6O2 — CID 11433057

IUPACN-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIInChI=1S/C29H30F4N6O2/c1-17(2)39-12-9-18(10-13-39)27(40)37-26-16-21(8-11-34-26)41-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-8,11,14-18H,9-10,12-13H2,1-3H3,(H,35,36)(H,34,37,40)
InChIKeyNLHOWBQQPCBEPZ-UHFFFAOYSA-N
MW570.59 g/mol
LogP6.72
Rot. Bonds7

About N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide

N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide (PubChem CID 11433057) has the molecular formula C29H30F4N6O2 and a molecular weight of 570.59 g/mol. Its IUPAC name is N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide
PubChem CID11433057
Molecular FormulaC29H30F4N6O2
Molecular Weight570.59 g/mol
Exact Mass570.24
IUPAC NameN-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIInChI=1S/C29H30F4N6O2/c1-17(2)39-12-9-18(10-13-39)27(40)37-26-16-21(8-11-34-26)41-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-8,11,14-18H,9-10,12-13H2,1-3H3,(H,35,36)(H,34,37,40)
InChIKeyNLHOWBQQPCBEPZ-UHFFFAOYSA-N
XLogP6.72
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide (CID 11433057) is N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide is CC(C)N1CCC(C(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1.
What is the InChIKey of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is NLHOWBQQPCBEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N6O2/c1-17(2)39-12-9-18(10-13-39)27(40)37-26-16-21(8-11-34-26)41-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-8,11,14-18H,9-10,12-13H2,1-3H3,(H,35,36)(H,34,37,40).
What are the key properties of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide?
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 570.59 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 11433057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).