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

C32H39F3N8O2 — CID 147422073

IUPAC3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)CCN(C)C)c5)cc4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H39F3N8O2/c1-5-42-14-16-43(17-15-42)21-22-6-7-23(18-26(22)32(33,34)35)37-31-38-27-9-8-24(19-28(27)41(31)4)45-25-10-12-36-29(20-25)39-30(44)11-13-40(2)3/h6-10,12,18-20H,5,11,13-17,21H2,1-4H3,(H,37,38)(H,36,39,44)
InChIKeyDSRHDXWZZIAIKQ-UHFFFAOYSA-N
MW624.71 g/mol
LogP5.55
Rot. Bonds11

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

3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide (PubChem CID 147422073) has the molecular formula C32H39F3N8O2 and a molecular weight of 624.71 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide
PubChem CID147422073
Molecular FormulaC32H39F3N8O2
Molecular Weight624.71 g/mol
Exact Mass624.31
IUPAC Name3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)CCN(C)C)c5)cc4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H39F3N8O2/c1-5-42-14-16-43(17-15-42)21-22-6-7-23(18-26(22)32(33,34)35)37-31-38-27-9-8-24(19-28(27)41(31)4)45-25-10-12-36-29(20-25)39-30(44)11-13-40(2)3/h6-10,12,18-20H,5,11,13-17,21H2,1-4H3,(H,37,38)(H,36,39,44)
InChIKeyDSRHDXWZZIAIKQ-UHFFFAOYSA-N
XLogP5.55
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide?
The IUPAC name of 3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide (CID 147422073) is 3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide.
What is the SMILES notation for 3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide?
The canonical SMILES for 3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)CCN(C)C)c5)cc4n3C)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide?
The InChIKey is DSRHDXWZZIAIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N8O2/c1-5-42-14-16-43(17-15-42)21-22-6-7-23(18-26(22)32(33,34)35)37-31-38-27-9-8-24(19-28(27)41(31)4)45-25-10-12-36-29(20-25)39-30(44)11-13-40(2)3/h6-10,12,18-20H,5,11,13-17,21H2,1-4H3,(H,37,38)(H,36,39,44).
What are the key properties of 3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide?
3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide has a molecular weight of 624.71 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propanamide is sourced from PubChem (CID 147422073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).