N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C36H39F3N2O2 — CID 10121215

IUPACN-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)ccc2ccccc12
InChIInChI=1S/C36H39F3N2O2/c1-2-25-43-34-32-8-4-3-7-28(32)15-18-33(34)29-19-23-41(24-20-29)22-6-5-21-40-35(42)30-11-9-26(10-12-30)27-13-16-31(17-14-27)36(37,38)39/h3-4,7-18,29H,2,5-6,19-25H2,1H3,(H,40,42)
InChIKeyJXNZGODQQVVNKK-UHFFFAOYSA-N
MW588.71 g/mol
LogP8.70
Rot. Bonds11

About N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10121215) has the molecular formula C36H39F3N2O2 and a molecular weight of 588.71 g/mol. Its IUPAC name is N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID10121215
Molecular FormulaC36H39F3N2O2
Molecular Weight588.71 g/mol
Exact Mass588.30
IUPAC NameN-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)ccc2ccccc12
InChIInChI=1S/C36H39F3N2O2/c1-2-25-43-34-32-8-4-3-7-28(32)15-18-33(34)29-19-23-41(24-20-29)22-6-5-21-40-35(42)30-11-9-26(10-12-30)27-13-16-31(17-14-27)36(37,38)39/h3-4,7-18,29H,2,5-6,19-25H2,1H3,(H,40,42)
InChIKeyJXNZGODQQVVNKK-UHFFFAOYSA-N
XLogP8.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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15-[2-(Dimethylamino)ethyl]-10-ethoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10090039
N-[2-(7-{4-[4''-Methoxycarbonylbiphenyl-4-yloxy]-butoxy}naphthalen-1-yl)ethyl]acetamide
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CID 11562422
3-[2-({[3-Methyl-1-(1-naphthyl)butyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017224
10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 58443229
10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 58443230
10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 58443235
Sicdvfqigzixso-uhfffaoysa-
CID 10759138
methyl 6-({[(3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperidin-3-yl]amino}methyl)naphthalene-1-carboxylate
CID 23647860
10-(cyclopropylmethyl)-N-[2-[4-(3-methoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 24873473

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 10121215) is N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is CCCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)ccc2ccccc12.
What is the InChIKey of N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JXNZGODQQVVNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N2O2/c1-2-25-43-34-32-8-4-3-7-28(32)15-18-33(34)29-19-23-41(24-20-29)22-6-5-21-40-35(42)30-11-9-26(10-12-30)27-13-16-31(17-14-27)36(37,38)39/h3-4,7-18,29H,2,5-6,19-25H2,1H3,(H,40,42).
What are the key properties of N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 588.71 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-propoxynaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10121215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).