4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H30ClF3N4O3 — CID 123445672

IUPAC4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCOCCOc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2Cl)c1
InChIInChI=1S/C30H30ClF3N4O3/c1-37-9-11-38(12-10-37)20-24-5-7-25(17-27(24)30(32,33)34)36-29(39)23-6-8-28(31)22(16-23)4-3-21-15-26(19-35-18-21)41-14-13-40-2/h5-8,15-19H,9-14,20H2,1-2H3,(H,36,39)
InChIKeyKGGWNMJRUKSMMH-UHFFFAOYSA-N
MW587.04 g/mol
LogP5.18
Rot. Bonds8

About 4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 123445672) has the molecular formula C30H30ClF3N4O3 and a molecular weight of 587.04 g/mol. Its IUPAC name is 4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID123445672
Molecular FormulaC30H30ClF3N4O3
Molecular Weight587.04 g/mol
Exact Mass586.20
IUPAC Name4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCOCCOc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2Cl)c1
InChIInChI=1S/C30H30ClF3N4O3/c1-37-9-11-38(12-10-37)20-24-5-7-25(17-27(24)30(32,33)34)36-29(39)23-6-8-28(31)22(16-23)4-3-21-15-26(19-35-18-21)41-14-13-40-2/h5-8,15-19H,9-14,20H2,1-2H3,(H,36,39)
InChIKeyKGGWNMJRUKSMMH-UHFFFAOYSA-N
XLogP5.18
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.04
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 123445672) is 4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COCCOc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KGGWNMJRUKSMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O3/c1-37-9-11-38(12-10-37)20-24-5-7-25(17-27(24)30(32,33)34)36-29(39)23-6-8-28(31)22(16-23)4-3-21-15-26(19-35-18-21)41-14-13-40-2/h5-8,15-19H,9-14,20H2,1-2H3,(H,36,39).
What are the key properties of 4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 587.04 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[5-(2-methoxyethoxy)-3-pyridinyl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123445672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).