N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide

C31H29F3N2O3S2 — CID 146324742

IUPACN-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide
SMILESCOc1cccc(CN(CCSc2ccccc2)Cc2ccc(SNC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C31H29F3N2O3S2/c1-38-27-7-5-6-24(20-27)22-36(18-19-40-28-8-3-2-4-9-28)21-23-10-16-29(17-11-23)41-35-30(37)25-12-14-26(15-13-25)39-31(32,33)34/h2-17,20H,18-19,21-22H2,1H3,(H,35,37)
InChIKeyNLMASRMLZVDKQX-UHFFFAOYSA-N
MW598.71 g/mol
LogP7.83
Rot. Bonds13

About N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide

N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide (PubChem CID 146324742) has the molecular formula C31H29F3N2O3S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide
PubChem CID146324742
Molecular FormulaC31H29F3N2O3S2
Molecular Weight598.71 g/mol
Exact Mass598.16
IUPAC NameN-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide
SMILESCOc1cccc(CN(CCSc2ccccc2)Cc2ccc(SNC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C31H29F3N2O3S2/c1-38-27-7-5-6-24(20-27)22-36(18-19-40-28-8-3-2-4-9-28)21-23-10-16-29(17-11-23)41-35-30(37)25-12-14-26(15-13-25)39-31(32,33)34/h2-17,20H,18-19,21-22H2,1H3,(H,35,37)
InChIKeyNLMASRMLZVDKQX-UHFFFAOYSA-N
XLogP7.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide (CID 146324742) is N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide is COc1cccc(CN(CCSc2ccccc2)Cc2ccc(SNC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide?
The InChIKey is NLMASRMLZVDKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O3S2/c1-38-27-7-5-6-24(20-27)22-36(18-19-40-28-8-3-2-4-9-28)21-23-10-16-29(17-11-23)41-35-30(37)25-12-14-26(15-13-25)39-31(32,33)34/h2-17,20H,18-19,21-22H2,1H3,(H,35,37).
What are the key properties of N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide?
N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide has a molecular weight of 598.71 g/mol, XLogP of 7.83, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 146324742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).