N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide

C26H28Cl2F6N2O — CID 22177256

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCNCC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H28Cl2F6N2O/c27-22-7-6-18(12-23(22)28)21(8-9-35-14-16-4-2-1-3-5-16)24(37)36-15-17-10-19(25(29,30)31)13-20(11-17)26(32,33)34/h6-7,10-13,16,21,35H,1-5,8-9,14-15H2,(H,36,37)
InChIKeySWOWQMIXUDWUOY-UHFFFAOYSA-N
MW569.42 g/mol
LogP7.99
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide (PubChem CID 22177256) has the molecular formula C26H28Cl2F6N2O and a molecular weight of 569.42 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide
PubChem CID22177256
Molecular FormulaC26H28Cl2F6N2O
Molecular Weight569.42 g/mol
Exact Mass568.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCNCC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H28Cl2F6N2O/c27-22-7-6-18(12-23(22)28)21(8-9-35-14-16-4-2-1-3-5-16)24(37)36-15-17-10-19(25(29,30)31)13-20(11-17)26(32,33)34/h6-7,10-13,16,21,35H,1-5,8-9,14-15H2,(H,36,37)
InChIKeySWOWQMIXUDWUOY-UHFFFAOYSA-N
XLogP7.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.42
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358731
3,4-Dichloro-N-(3,3-diphenyl-allyl)-benzamide
CID 44265913
N-[4-[4-(2-Acetylamino-ethyl)-piperidin-1-yl]-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide
CID 22405753
4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethylbutyramide
CID 25222441
N-[2-{4-[Bis-(2-hydroxy-ethyl)-amino]-piperidin-1-yl}-2-(3,4-dichloro-phenyl)-ethyl]-2-(3,5-bis-trifluoromethyl-phenyl)-acetamide
CID 44358469
N-[(3-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 2681219
(3,4-Dichlorophenyl)-[4-[[(3-fluorophenyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10500880
N-(1-benzylpiperidin-4-yl)-2-(3,4-dichlorophenyl)acetamide
CID 10762119
N-[1-(3,4-Dichloro-benzyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 11143323
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-[4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 44358708
1-[(3,4-dichlorophenyl)-phenylmethyl]-N-propylpiperidine-4-carboxamide
CID 44528936
N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 44536888

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide (CID 22177256) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCNCC1CCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide?
The InChIKey is SWOWQMIXUDWUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2F6N2O/c27-22-7-6-18(12-23(22)28)21(8-9-35-14-16-4-2-1-3-5-16)24(37)36-15-17-10-19(25(29,30)31)13-20(11-17)26(32,33)34/h6-7,10-13,16,21,35H,1-5,8-9,14-15H2,(H,36,37).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide has a molecular weight of 569.42 g/mol, XLogP of 7.99, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide is sourced from PubChem (CID 22177256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).