N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide

C29H22F4N2O4 — CID 2421298

IUPACN-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide
SMILESCOc1cc(C(NC(=O)c2c(F)cccc2F)NC(=O)c2c(F)cccc2F)ccc1OCc1ccccc1
InChIInChI=1S/C29H22F4N2O4/c1-38-24-15-18(13-14-23(24)39-16-17-7-3-2-4-8-17)27(34-28(36)25-19(30)9-5-10-20(25)31)35-29(37)26-21(32)11-6-12-22(26)33/h2-15,27H,16H2,1H3,(H,34,36)(H,35,37)
InChIKeyAPJZNXSUQUMUNA-UHFFFAOYSA-N
MW538.50 g/mol
LogP5.69
Rot. Bonds9

About N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide

N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide (PubChem CID 2421298) has the molecular formula C29H22F4N2O4 and a molecular weight of 538.50 g/mol. Its IUPAC name is N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide
PubChem CID2421298
Molecular FormulaC29H22F4N2O4
Molecular Weight538.50 g/mol
Exact Mass538.15
IUPAC NameN-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide
SMILESCOc1cc(C(NC(=O)c2c(F)cccc2F)NC(=O)c2c(F)cccc2F)ccc1OCc1ccccc1
InChIInChI=1S/C29H22F4N2O4/c1-38-24-15-18(13-14-23(24)39-16-17-7-3-2-4-8-17)27(34-28(36)25-19(30)9-5-10-20(25)31)35-29(37)26-21(32)11-6-12-22(26)33/h2-15,27H,16H2,1H3,(H,34,36)(H,35,37)
InChIKeyAPJZNXSUQUMUNA-UHFFFAOYSA-N
XLogP5.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-3-phenylmethoxyphenyl)-[(2-methylbenzoyl)amino]methyl]-2-methylbenzamide
CID 18890163
2,6-difluoro-N-[(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 51954351
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 18890174
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,6-difluorobenzamide
CID 42563500
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 55975456
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
4-amino-N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]butanamide
CID 119288244
1-(3-methoxy-4-phenylmethoxyphenyl)prop-2-yn-1-ol
CID 15888378
2,6-difluoro-N-[(3-methyl-4-phenylmethoxyphenyl)carbamoyl]benzamide
CID 20524527
3-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 55381483
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-2-fluorobenzamide
CID 171987201
(1R)-2,2-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171244475

Frequently Asked Questions

What is the IUPAC name of N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide (CID 2421298) is N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide is COc1cc(C(NC(=O)c2c(F)cccc2F)NC(=O)c2c(F)cccc2F)ccc1OCc1ccccc1.
What is the InChIKey of N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide?
The InChIKey is APJZNXSUQUMUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N2O4/c1-38-24-15-18(13-14-23(24)39-16-17-7-3-2-4-8-17)27(34-28(36)25-19(30)9-5-10-20(25)31)35-29(37)26-21(32)11-6-12-22(26)33/h2-15,27H,16H2,1H3,(H,34,36)(H,35,37).
What are the key properties of N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide?
N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide has a molecular weight of 538.50 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide is sourced from PubChem (CID 2421298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).