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

C31H31ClF3N5O2 — CID 123752658

IUPAC4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H31ClF3N5O2/c1-38-8-10-39(11-9-38)21-25-4-6-26(18-28(25)31(33,34)35)37-30(41)24-5-7-29(32)23(17-24)3-2-22-16-27(20-36-19-22)40-12-14-42-15-13-40/h4-7,16-20H,8-15,21H2,1H3,(H,37,41)
InChIKeyMPYUMMWCLQVMLG-UHFFFAOYSA-N
MW598.07 g/mol
LogP4.99
Rot. Bonds5

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

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide (PubChem CID 123752658) has the molecular formula C31H31ClF3N5O2 and a molecular weight of 598.07 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide
PubChem CID123752658
Molecular FormulaC31H31ClF3N5O2
Molecular Weight598.07 g/mol
Exact Mass597.21
IUPAC Name4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H31ClF3N5O2/c1-38-8-10-39(11-9-38)21-25-4-6-26(18-28(25)31(33,34)35)37-30(41)24-5-7-29(32)23(17-24)3-2-22-16-27(20-36-19-22)40-12-14-42-15-13-40/h4-7,16-20H,8-15,21H2,1H3,(H,37,41)
InChIKeyMPYUMMWCLQVMLG-UHFFFAOYSA-N
XLogP4.99
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.07
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 44571915
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide
CID 86567079
4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86567605
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 134142284
N-[6-chloro-5-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)pyridin-3-yl]-3-(difluoromethyl)benzamide
CID 117609767
N-[6-chloro-5-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609835
US11377431, Example 23
CID 163255591
US11377431, Example 40
CID 163255593
US11377431, Example 49
CID 163255595
US11377431, Example 32
CID 163255608
US11377431, Example 28
CID 163255614
US11377431, Example 48
CID 163255632

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide (CID 123752658) is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide?
The InChIKey is MPYUMMWCLQVMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N5O2/c1-38-8-10-39(11-9-38)21-25-4-6-26(18-28(25)31(33,34)35)37-30(41)24-5-7-29(32)23(17-24)3-2-22-16-27(20-36-19-22)40-12-14-42-15-13-40/h4-7,16-20H,8-15,21H2,1H3,(H,37,41).
What are the key properties of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide?
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide has a molecular weight of 598.07 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide is sourced from PubChem (CID 123752658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).