N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide

C22H22ClF3N2O2 — CID 108510709

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
SMILESCCC(NC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H22ClF3N2O2/c1-2-19(15-8-7-13-5-3-4-6-14(13)11-15)28-21(30)20(29)27-16-9-10-18(23)17(12-16)22(24,25)26/h7-12,19H,2-6H2,1H3,(H,27,29)(H,28,30)
InChIKeyKEBIXQNOIUKGIU-UHFFFAOYSA-N
MW438.88 g/mol
LogP5.44
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide (PubChem CID 108510709) has the molecular formula C22H22ClF3N2O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
PubChem CID108510709
Molecular FormulaC22H22ClF3N2O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
SMILESCCC(NC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H22ClF3N2O2/c1-2-19(15-8-7-13-5-3-4-6-14(13)11-15)28-21(30)20(29)27-16-9-10-18(23)17(12-16)22(24,25)26/h7-12,19H,2-6H2,1H3,(H,27,29)(H,28,30)
InChIKeyKEBIXQNOIUKGIU-UHFFFAOYSA-N
XLogP5.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.88
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108501153
N-(3,4-diethoxyphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108510735
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703046
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133187551
1-phenyl-3-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
CID 99975075
1-phenyl-3-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
CID 99975074
N'-benzhydryl-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108507995
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]urea
CID 29057333
N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108509001
2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
CID 108505562
(E)-3-(2-chlorophenyl)-2-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 133191082
N-(4-tert-butylphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
CID 108511276

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide (CID 108510709) is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide is CCC(NC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide?
The InChIKey is KEBIXQNOIUKGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2/c1-2-19(15-8-7-13-5-3-4-6-14(13)11-15)28-21(30)20(29)27-16-9-10-18(23)17(12-16)22(24,25)26/h7-12,19H,2-6H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide has a molecular weight of 438.88 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide is sourced from PubChem (CID 108510709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).