N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C30H34F3N7O2 — CID 149278216

IUPACN-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(C)=O)c5)c(C)c4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H34F3N7O2/c1-5-39-12-14-40(15-13-39)18-21-6-7-22(16-24(21)30(31,32)33)36-29-37-25-8-9-26(19(2)28(25)38(29)4)42-23-10-11-34-27(17-23)35-20(3)41/h6-11,16-17H,5,12-15,18H2,1-4H3,(H,36,37)(H,34,35,41)
InChIKeyXSKYGYQQHUTYFZ-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.93
Rot. Bonds8

About N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 149278216) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
PubChem CID149278216
Molecular FormulaC30H34F3N7O2
Molecular Weight581.64 g/mol
Exact Mass581.27
IUPAC NameN-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(C)=O)c5)c(C)c4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H34F3N7O2/c1-5-39-12-14-40(15-13-39)18-21-6-7-22(16-24(21)30(31,32)33)36-29-37-25-8-9-26(19(2)28(25)38(29)4)42-23-10-11-34-27(17-23)35-20(3)41/h6-11,16-17H,5,12-15,18H2,1-4H3,(H,36,37)(H,34,35,41)
InChIKeyXSKYGYQQHUTYFZ-UHFFFAOYSA-N
XLogP5.93
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 149278216) is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(C)=O)c5)c(C)c4n3C)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is XSKYGYQQHUTYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-5-39-12-14-40(15-13-39)18-21-6-7-22(16-24(21)30(31,32)33)36-29-37-25-8-9-26(19(2)28(25)38(29)4)42-23-10-11-34-27(17-23)35-20(3)41/h6-11,16-17H,5,12-15,18H2,1-4H3,(H,36,37)(H,34,35,41).
What are the key properties of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 581.64 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 149278216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).