2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide

C27H34F5N3O — CID 154663628

IUPAC2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
SMILESCCCCCC(F)C(F)C(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N1CCCCC1
InChIInChI=1S/C27H34F5N3O/c1-2-3-5-8-22(28)25(29)26(36)34-23-14-13-21(17-24(23)35-15-6-4-7-16-35)33-18-19-9-11-20(12-10-19)27(30,31)32/h9-14,17,22,25,33H,2-8,15-16,18H2,1H3,(H,34,36)
InChIKeyIFCGTUIAGFULJA-UHFFFAOYSA-N
MW511.58 g/mol
LogP7.50
Rot. Bonds11

About 2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide

2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide (PubChem CID 154663628) has the molecular formula C27H34F5N3O and a molecular weight of 511.58 g/mol. Its IUPAC name is 2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide.

Molecular Properties

Compound Name2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
PubChem CID154663628
Molecular FormulaC27H34F5N3O
Molecular Weight511.58 g/mol
Exact Mass511.26
IUPAC Name2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
SMILESCCCCCC(F)C(F)C(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N1CCCCC1
InChIInChI=1S/C27H34F5N3O/c1-2-3-5-8-22(28)25(29)26(36)34-23-14-13-21(17-24(23)35-15-6-4-7-16-35)33-18-19-9-11-20(12-10-19)27(30,31)32/h9-14,17,22,25,33H,2-8,15-16,18H2,1H3,(H,34,36)
InChIKeyIFCGTUIAGFULJA-UHFFFAOYSA-N
XLogP7.50
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
CID 154663601
4-(azepan-1-yl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinolin-7-amine
CID 69285284
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-9,10-difluorodecanamide
CID 154663635
2-(4-acetamidophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 16561278
N-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]benzamide
CID 175986266
N-[2-fluoro-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]butanamide
CID 10066693
4-cyclohexyl-N-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide
CID 154663741
2-piperidin-1-yl-4-(pyridin-4-ylmethylamino)benzamide
CID 122131807
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
2-(4-aminophenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828224
2-(4-tert-butylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3632029

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide?
The IUPAC name of 2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide (CID 154663628) is 2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide.
What is the SMILES notation for 2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide?
The canonical SMILES for 2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide is CCCCCC(F)C(F)C(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N1CCCCC1.
What is the InChIKey of 2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide?
The InChIKey is IFCGTUIAGFULJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F5N3O/c1-2-3-5-8-22(28)25(29)26(36)34-23-14-13-21(17-24(23)35-15-6-4-7-16-35)33-18-19-9-11-20(12-10-19)27(30,31)32/h9-14,17,22,25,33H,2-8,15-16,18H2,1H3,(H,34,36).
What are the key properties of 2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide?
2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide has a molecular weight of 511.58 g/mol, XLogP of 7.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide is sourced from PubChem (CID 154663628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).