(4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

C30H32F3N3O4 — CID 159839986

IUPAC(4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(CN)cc1.COc1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C22H21F3N2O3.C8H11NO/c1-21(2)13-27(12-14-4-7-16(29-3)8-5-14)20(28)19(21)30-17-9-6-15(11-26)18(10-17)22(23,24)25;1-10-8-4-2-7(6-9)3-5-8/h4-10,19H,12-13H2,1-3H3;2-5H,6,9H2,1H3
InChIKeyNOOBRMDFICNLQR-UHFFFAOYSA-N
MW555.60 g/mol
LogP5.56
Rot. Bonds7

About (4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

(4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 159839986) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is (4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name(4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID159839986
Molecular FormulaC30H32F3N3O4
Molecular Weight555.60 g/mol
Exact Mass555.23
IUPAC Name(4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(CN)cc1.COc1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C22H21F3N2O3.C8H11NO/c1-21(2)13-27(12-14-4-7-16(29-3)8-5-14)20(28)19(21)30-17-9-6-15(11-26)18(10-17)22(23,24)25;1-10-8-4-2-7(6-9)3-5-8/h4-10,19H,12-13H2,1-3H3;2-5H,6,9H2,1H3
InChIKeyNOOBRMDFICNLQR-UHFFFAOYSA-N
XLogP5.56
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of (4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 159839986) is (4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for (4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for (4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is COc1ccc(CN)cc1.COc1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is NOOBRMDFICNLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3.C8H11NO/c1-21(2)13-27(12-14-4-7-16(29-3)8-5-14)20(28)19(21)30-17-9-6-15(11-26)18(10-17)22(23,24)25;1-10-8-4-2-7(6-9)3-5-8/h4-10,19H,12-13H2,1-3H3;2-5H,6,9H2,1H3.
What are the key properties of (4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
(4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 555.60 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methanamine;4-[1-[(4-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 159839986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).