3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide

C27H27F2N3O3 — CID 58733564

IUPAC3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide
SMILESCOc1c(C#N)c(OC)c2ccccc2c1C(=O)NCC1(c2ccc(F)c(F)c2)CCN(C)CC1
InChIInChI=1S/C27H27F2N3O3/c1-32-12-10-27(11-13-32,17-8-9-21(28)22(29)14-17)16-31-26(33)23-18-6-4-5-7-19(18)24(34-2)20(15-30)25(23)35-3/h4-9,14H,10-13,16H2,1-3H3,(H,31,33)
InChIKeyJGQJMXWYNXYBRS-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.40
Rot. Bonds6

About 3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide

3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide (PubChem CID 58733564) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide
PubChem CID58733564
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Name3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide
SMILESCOc1c(C#N)c(OC)c2ccccc2c1C(=O)NCC1(c2ccc(F)c(F)c2)CCN(C)CC1
InChIInChI=1S/C27H27F2N3O3/c1-32-12-10-27(11-13-32,17-8-9-21(28)22(29)14-17)16-31-26(33)23-18-6-4-5-7-19(18)24(34-2)20(15-30)25(23)35-3/h4-9,14H,10-13,16H2,1-3H3,(H,31,33)
InChIKeyJGQJMXWYNXYBRS-UHFFFAOYSA-N
XLogP4.40
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide (CID 58733564) is 3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide is COc1c(C#N)c(OC)c2ccccc2c1C(=O)NCC1(c2ccc(F)c(F)c2)CCN(C)CC1.
What is the InChIKey of 3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide?
The InChIKey is JGQJMXWYNXYBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-32-12-10-27(11-13-32,17-8-9-21(28)22(29)14-17)16-31-26(33)23-18-6-4-5-7-19(18)24(34-2)20(15-30)25(23)35-3/h4-9,14H,10-13,16H2,1-3H3,(H,31,33).
What are the key properties of 3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide?
3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[4-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]methyl]-2,4-dimethoxynaphthalene-1-carboxamide is sourced from PubChem (CID 58733564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).