3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile

C26H26F3N3O2S — CID 172588417

IUPAC3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(SCCC#N)n2)cc1
InChIInChI=1S/C26H26F3N3O2S/c1-18-15-23(31-25(35-14-4-13-30)24(18)26(27,28)29)32(16-19-5-9-21(33-2)10-6-19)17-20-7-11-22(34-3)12-8-20/h5-12,15H,4,14,16-17H2,1-3H3
InChIKeyVRSTVGXYKOVWDD-UHFFFAOYSA-N
MW501.57 g/mol
LogP6.64
Rot. Bonds10

About 3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile

3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile (PubChem CID 172588417) has the molecular formula C26H26F3N3O2S and a molecular weight of 501.57 g/mol. Its IUPAC name is 3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile
PubChem CID172588417
Molecular FormulaC26H26F3N3O2S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(SCCC#N)n2)cc1
InChIInChI=1S/C26H26F3N3O2S/c1-18-15-23(31-25(35-14-4-13-30)24(18)26(27,28)29)32(16-19-5-9-21(33-2)10-6-19)17-20-7-11-22(34-3)12-8-20/h5-12,15H,4,14,16-17H2,1-3H3
InChIKeyVRSTVGXYKOVWDD-UHFFFAOYSA-N
XLogP6.64
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(4-methoxyphenyl)methyl]-4,6-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512978
6-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 172607469
CID 170594396
CID 170594396
6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164875848
6-(2,4-dichloro-8-fluoropyrido[4,3-d]pyrimidin-7-yl)-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166453927
2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide
CID 164875811
3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile
CID 117033970
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
6-[6-chloro-8-fluoro-4-[(2-methylpropan-2-yl)oxy]-2-methylsulfanylquinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170967650
ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate
CID 167292559
7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 146389329
N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)-6-trimethylstannylpyrimidin-2-amine
CID 171756751

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile (CID 172588417) is 3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(SCCC#N)n2)cc1.
What is the InChIKey of 3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile?
The InChIKey is VRSTVGXYKOVWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2S/c1-18-15-23(31-25(35-14-4-13-30)24(18)26(27,28)29)32(16-19-5-9-21(33-2)10-6-19)17-20-7-11-22(34-3)12-8-20/h5-12,15H,4,14,16-17H2,1-3H3.
What are the key properties of 3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile?
3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile has a molecular weight of 501.57 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanenitrile is sourced from PubChem (CID 172588417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).