N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

C27H23F3N2O3S — CID 42479899

IUPACN-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(Cc2ccccn2)C(=O)c2ccc(C(F)(F)F)cc2)cc1OCc1ccsc1
InChIInChI=1S/C27H23F3N2O3S/c1-34-24-10-5-19(14-25(24)35-17-20-11-13-36-18-20)15-32(16-23-4-2-3-12-31-23)26(33)21-6-8-22(9-7-21)27(28,29)30/h2-14,18H,15-17H2,1H3
InChIKeyHIHWGGPOSBDJGD-UHFFFAOYSA-N
MW512.55 g/mol
LogP6.59
Rot. Bonds9

About N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide (PubChem CID 42479899) has the molecular formula C27H23F3N2O3S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
PubChem CID42479899
Molecular FormulaC27H23F3N2O3S
Molecular Weight512.55 g/mol
Exact Mass512.14
IUPAC NameN-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(Cc2ccccn2)C(=O)c2ccc(C(F)(F)F)cc2)cc1OCc1ccsc1
InChIInChI=1S/C27H23F3N2O3S/c1-34-24-10-5-19(14-25(24)35-17-20-11-13-36-18-20)15-32(16-23-4-2-3-12-31-23)26(33)21-6-8-22(9-7-21)27(28,29)30/h2-14,18H,15-17H2,1H3
InChIKeyHIHWGGPOSBDJGD-UHFFFAOYSA-N
XLogP6.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 42165859
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42701819
N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 20850239
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986039
N-[(3,4-dimethoxyphenyl)methyl]-N-ethylthiophene-3-carboxamide
CID 78808460
N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 45185432
4-[(4-chlorophenyl)methoxy]-3-methoxy-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 55958016
N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 42273986
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
CID 26360827
2-methyl-N-(pyridin-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 75379624
N-benzyl-2-chloro-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701860
N-(furan-2-ylmethyl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 121084710

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide (CID 42479899) is N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide is COc1ccc(CN(Cc2ccccn2)C(=O)c2ccc(C(F)(F)F)cc2)cc1OCc1ccsc1.
What is the InChIKey of N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is HIHWGGPOSBDJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3S/c1-34-24-10-5-19(14-25(24)35-17-20-11-13-36-18-20)15-32(16-23-4-2-3-12-31-23)26(33)21-6-8-22(9-7-21)27(28,29)30/h2-14,18H,15-17H2,1H3.
What are the key properties of N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide?
N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 512.55 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42479899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).