N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine

C27H26F3N3O2 — CID 91278130

IUPACN-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1cccc(C=C/C=N/c2ccccc2Nc2ccc(C(F)(F)F)cn2)c1OC1CCCC1
InChIInChI=1S/C27H26F3N3O2/c1-34-24-14-6-8-19(26(24)35-21-10-2-3-11-21)9-7-17-31-22-12-4-5-13-23(22)33-25-16-15-20(18-32-25)27(28,29)30/h4-9,12-18,21H,2-3,10-11H2,1H3,(H,32,33)/b9-7?,31-17+
InChIKeyNFVZSFYFLJWXRH-YEDXFXQBSA-N
MW481.52 g/mol
LogP7.59
Rot. Bonds8

About N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine

N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 91278130) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID91278130
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC NameN-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1cccc(C=C/C=N/c2ccccc2Nc2ccc(C(F)(F)F)cn2)c1OC1CCCC1
InChIInChI=1S/C27H26F3N3O2/c1-34-24-14-6-8-19(26(24)35-21-10-2-3-11-21)9-7-17-31-22-12-4-5-13-23(22)33-25-16-15-20(18-32-25)27(28,29)30/h4-9,12-18,21H,2-3,10-11H2,1H3,(H,32,33)/b9-7?,31-17+
InChIKeyNFVZSFYFLJWXRH-YEDXFXQBSA-N
XLogP7.59
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine (CID 91278130) is N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine is COc1cccc(C=C/C=N/c2ccccc2Nc2ccc(C(F)(F)F)cn2)c1OC1CCCC1.
What is the InChIKey of N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NFVZSFYFLJWXRH-YEDXFXQBSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-34-24-14-6-8-19(26(24)35-21-10-2-3-11-21)9-7-17-31-22-12-4-5-13-23(22)33-25-16-15-20(18-32-25)27(28,29)30/h4-9,12-18,21H,2-3,10-11H2,1H3,(H,32,33)/b9-7?,31-17+.
What are the key properties of N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 481.52 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 91278130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).