1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine

C19H22Cl2F2N2O — CID 118382968

IUPAC1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine
SMILESCOC(c1c(Cl)cncc1Cl)C(NCc1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C19H22Cl2F2N2O/c1-19(2,3)18(25-8-11-5-12(22)7-13(23)6-11)17(26-4)16-14(20)9-24-10-15(16)21/h5-7,9-10,17-18,25H,8H2,1-4H3
InChIKeyCIIDXDALSKQSFJ-UHFFFAOYSA-N
MW403.30 g/mol
LogP5.56
Rot. Bonds6

About 1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine

1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine (PubChem CID 118382968) has the molecular formula C19H22Cl2F2N2O and a molecular weight of 403.30 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine
PubChem CID118382968
Molecular FormulaC19H22Cl2F2N2O
Molecular Weight403.30 g/mol
Exact Mass402.11
IUPAC Name1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine
SMILESCOC(c1c(Cl)cncc1Cl)C(NCc1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C19H22Cl2F2N2O/c1-19(2,3)18(25-8-11-5-12(22)7-13(23)6-11)17(26-4)16-14(20)9-24-10-15(16)21/h5-7,9-10,17-18,25H,8H2,1-4H3
InChIKeyCIIDXDALSKQSFJ-UHFFFAOYSA-N
XLogP5.56
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.30
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine (CID 118382968) is 1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine is COC(c1c(Cl)cncc1Cl)C(NCc1cc(F)cc(F)c1)C(C)(C)C.
What is the InChIKey of 1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine?
The InChIKey is CIIDXDALSKQSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2F2N2O/c1-19(2,3)18(25-8-11-5-12(22)7-13(23)6-11)17(26-4)16-14(20)9-24-10-15(16)21/h5-7,9-10,17-18,25H,8H2,1-4H3.
What are the key properties of 1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine?
1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine has a molecular weight of 403.30 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-pyridinyl)-N-[(3,5-difluorophenyl)methyl]-1-methoxy-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 118382968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).