N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide

C33H38F3N7O3 — CID 150361125

IUPACN-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCOCC6)c5)cc4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H38F3N7O3/c1-3-42-12-14-43(15-13-42)21-23-4-5-24(18-27(23)33(34,35)36)38-32-39-28-7-6-25(19-29(28)41(32)2)46-26-8-11-37-30(20-26)40-31(44)22-9-16-45-17-10-22/h4-8,11,18-20,22H,3,9-10,12-17,21H2,1-2H3,(H,38,39)(H,37,40,44)
InChIKeyGVSRWCPFHGDQLA-UHFFFAOYSA-N
MW637.71 g/mol
LogP6.03
Rot. Bonds9

About N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide

N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide (PubChem CID 150361125) has the molecular formula C33H38F3N7O3 and a molecular weight of 637.71 g/mol. Its IUPAC name is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide
PubChem CID150361125
Molecular FormulaC33H38F3N7O3
Molecular Weight637.71 g/mol
Exact Mass637.30
IUPAC NameN-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCOCC6)c5)cc4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H38F3N7O3/c1-3-42-12-14-43(15-13-42)21-23-4-5-24(18-27(23)33(34,35)36)38-32-39-28-7-6-25(19-29(28)41(32)2)46-26-8-11-37-30(20-26)40-31(44)22-9-16-45-17-10-22/h4-8,11,18-20,22H,3,9-10,12-17,21H2,1-2H3,(H,38,39)(H,37,40,44)
InChIKeyGVSRWCPFHGDQLA-UHFFFAOYSA-N
XLogP6.03
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide?
The IUPAC name of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide (CID 150361125) is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide.
What is the SMILES notation for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide?
The canonical SMILES for N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCOCC6)c5)cc4n3C)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide?
The InChIKey is GVSRWCPFHGDQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O3/c1-3-42-12-14-43(15-13-42)21-23-4-5-24(18-27(23)33(34,35)36)38-32-39-28-7-6-25(19-29(28)41(32)2)46-26-8-11-37-30(20-26)40-31(44)22-9-16-45-17-10-22/h4-8,11,18-20,22H,3,9-10,12-17,21H2,1-2H3,(H,38,39)(H,37,40,44).
What are the key properties of N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide?
N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 637.71 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 150361125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).