N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C27H27F5N2O2 — CID 155214009

IUPACN-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1CCN(CC(F)F)CC1
InChIInChI=1S/C27H27F5N2O2/c1-17(18-11-13-34(14-12-18)16-25(28)29)33-26(35)20-5-10-23-19(15-20)3-2-4-24(23)36-22-8-6-21(7-9-22)27(30,31)32/h2-10,15,17-18,25H,11-14,16H2,1H3,(H,33,35)/t17-/m1/s1
InChIKeyVPYJLGWUASPVGY-QGZVFWFLSA-N
MW506.52 g/mol
LogP6.75
Rot. Bonds7

About N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155214009) has the molecular formula C27H27F5N2O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155214009
Molecular FormulaC27H27F5N2O2
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC NameN-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1CCN(CC(F)F)CC1
InChIInChI=1S/C27H27F5N2O2/c1-17(18-11-13-34(14-12-18)16-25(28)29)33-26(35)20-5-10-23-19(15-20)3-2-4-24(23)36-22-8-6-21(7-9-22)27(30,31)32/h2-10,15,17-18,25H,11-14,16H2,1H3,(H,33,35)/t17-/m1/s1
InChIKeyVPYJLGWUASPVGY-QGZVFWFLSA-N
XLogP6.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155214009) is N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1CCN(CC(F)F)CC1.
What is the InChIKey of N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is VPYJLGWUASPVGY-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27F5N2O2/c1-17(18-11-13-34(14-12-18)16-25(28)29)33-26(35)20-5-10-23-19(15-20)3-2-4-24(23)36-22-8-6-21(7-9-22)27(30,31)32/h2-10,15,17-18,25H,11-14,16H2,1H3,(H,33,35)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155214009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).