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

C33H39F3N8O2 — CID 149414919

IUPACN-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCNCC6)c5)cc4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H39F3N8O2/c1-3-43-14-16-44(17-15-43)21-23-4-5-24(18-27(23)33(34,35)36)39-32-40-28-7-6-25(19-29(28)42(32)2)46-26-10-13-38-30(20-26)41-31(45)22-8-11-37-12-9-22/h4-7,10,13,18-20,22,37H,3,8-9,11-12,14-17,21H2,1-2H3,(H,39,40)(H,38,41,45)
InChIKeyYRZHWKWWWKBGSA-UHFFFAOYSA-N
MW636.72 g/mol
LogP5.60
Rot. Bonds9

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

N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 149414919) has the molecular formula C33H39F3N8O2 and a molecular weight of 636.72 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]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide
PubChem CID149414919
Molecular FormulaC33H39F3N8O2
Molecular Weight636.72 g/mol
Exact Mass636.31
IUPAC NameN-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCNCC6)c5)cc4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H39F3N8O2/c1-3-43-14-16-44(17-15-43)21-23-4-5-24(18-27(23)33(34,35)36)39-32-40-28-7-6-25(19-29(28)42(32)2)46-26-10-13-38-30(20-26)41-31(45)22-8-11-37-12-9-22/h4-7,10,13,18-20,22,37H,3,8-9,11-12,14-17,21H2,1-2H3,(H,39,40)(H,38,41,45)
InChIKeyYRZHWKWWWKBGSA-UHFFFAOYSA-N
XLogP5.60
TPSA99.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 55.60
H-Bond Donors ≤ 53
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]piperidine-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]piperidine-4-carboxamide (CID 149414919) is N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-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]piperidine-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]piperidine-4-carboxamide is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCNCC6)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]piperidine-4-carboxamide?
The InChIKey is YRZHWKWWWKBGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N8O2/c1-3-43-14-16-44(17-15-43)21-23-4-5-24(18-27(23)33(34,35)36)39-32-40-28-7-6-25(19-29(28)42(32)2)46-26-10-13-38-30(20-26)41-31(45)22-8-11-37-12-9-22/h4-7,10,13,18-20,22,37H,3,8-9,11-12,14-17,21H2,1-2H3,(H,39,40)(H,38,41,45).
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]piperidine-4-carboxamide?
N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 636.72 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 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]piperidine-4-carboxamide is sourced from PubChem (CID 149414919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).