N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide

C24H18F3NO2 — CID 101449414

IUPACN-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2C#Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F3NO2/c1-30-21-14-9-18(10-15-21)16-28-23(29)22-5-3-2-4-19(22)11-6-17-7-12-20(13-8-17)24(25,26)27/h2-5,7-10,12-15H,16H2,1H3,(H,28,29)
InChIKeyCVIDZMXTMXRPDX-UHFFFAOYSA-N
MW409.41 g/mol
LogP5.04
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide

N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide (PubChem CID 101449414) has the molecular formula C24H18F3NO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
PubChem CID101449414
Molecular FormulaC24H18F3NO2
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2C#Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F3NO2/c1-30-21-14-9-18(10-15-21)16-28-23(29)22-5-3-2-4-19(22)11-6-17-7-12-20(13-8-17)24(25,26)27/h2-5,7-10,12-15H,16H2,1H3,(H,28,29)
InChIKeyCVIDZMXTMXRPDX-UHFFFAOYSA-N
XLogP5.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-amino-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60699275
N-benzyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 12660141
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
2-[4-[2-[5-[(4-methoxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethynyl]phenyl]acetic acid
CID 68646394
N-[(4-methoxyphenyl)methyl]-2-(2-phenylacetyl)benzamide
CID 1274362
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080240
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553839
2-acetamido-N-[(4-methoxyphenyl)methyl]benzamide
CID 3350357
1-N-[(4-methoxyphenyl)methyl]-2-N-[1-[(4-methoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]benzene-1,2-dicarboxamide
CID 20967557

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide (CID 101449414) is N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide is COc1ccc(CNC(=O)c2ccccc2C#Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
The InChIKey is CVIDZMXTMXRPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2/c1-30-21-14-9-18(10-15-21)16-28-23(29)22-5-3-2-4-19(22)11-6-17-7-12-20(13-8-17)24(25,26)27/h2-5,7-10,12-15H,16H2,1H3,(H,28,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide?
N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide has a molecular weight of 409.41 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 101449414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).