3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide

C27H28FN3O — CID 10477743

IUPAC3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide
SMILESCCN1CCC(CN(C)C(=O)c2cc(C#N)cc3ccccc23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28FN3O/c1-3-31-14-12-27(13-15-31,22-8-10-23(28)11-9-22)19-30(2)26(32)25-17-20(18-29)16-21-6-4-5-7-24(21)25/h4-11,16-17H,3,12-15,19H2,1-2H3
InChIKeyLYHMFTIBSICWQG-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.98
Rot. Bonds5

About 3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide

3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 10477743) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide
PubChem CID10477743
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide
SMILESCCN1CCC(CN(C)C(=O)c2cc(C#N)cc3ccccc23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28FN3O/c1-3-31-14-12-27(13-15-31,22-8-10-23(28)11-9-22)19-30(2)26(32)25-17-20(18-29)16-21-6-4-5-7-24(21)25/h4-11,16-17H,3,12-15,19H2,1-2H3
InChIKeyLYHMFTIBSICWQG-UHFFFAOYSA-N
XLogP4.98
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile
CID 58612361
[1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid
CID 69326931
(3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide
CID 89162562
3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile
CID 58612362
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11039555
4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
CID 58612366
1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740020
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 11662894
N-[(3-bromonaphthalen-1-yl)methyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide
CID 68933929
N-[(4-cyanophenyl)methyl]-N-methylnaphthalene-1-carboxamide
CID 39858954
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11478611
methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate
CID 142150764

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide (CID 10477743) is 3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide is CCN1CCC(CN(C)C(=O)c2cc(C#N)cc3ccccc23)(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is LYHMFTIBSICWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O/c1-3-31-14-12-27(13-15-31,22-8-10-23(28)11-9-22)19-30(2)26(32)25-17-20(18-29)16-21-6-4-5-7-24(21)25/h4-11,16-17H,3,12-15,19H2,1-2H3.
What are the key properties of 3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 10477743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).