N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide

C25H34FN3O2 — CID 42706900

IUPACN-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide
SMILESCc1cccc(NC(=O)N(CCNC(=O)CC(C)CC(C)(C)C)c2ccc(F)cc2)c1
InChIInChI=1S/C25H34FN3O2/c1-18-7-6-8-21(15-18)28-24(31)29(22-11-9-20(26)10-12-22)14-13-27-23(30)16-19(2)17-25(3,4)5/h6-12,15,19H,13-14,16-17H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyCDLAYVMTTHILKJ-UHFFFAOYSA-N
MW427.56 g/mol
LogP5.75
Rot. Bonds8

About N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide

N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide (PubChem CID 42706900) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide
PubChem CID42706900
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC NameN-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide
SMILESCc1cccc(NC(=O)N(CCNC(=O)CC(C)CC(C)(C)C)c2ccc(F)cc2)c1
InChIInChI=1S/C25H34FN3O2/c1-18-7-6-8-21(15-18)28-24(31)29(22-11-9-20(26)10-12-22)14-13-27-23(30)16-19(2)17-25(3,4)5/h6-12,15,19H,13-14,16-17H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyCDLAYVMTTHILKJ-UHFFFAOYSA-N
XLogP5.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide
CID 42726117
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]hexanamide
CID 42705328
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3,5,5-trimethylhexanamide
CID 42725908
N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 4238055
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]-4-methylbenzamide
CID 42705451
2-chloro-N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]-2-phenylacetamide
CID 4661824
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide
CID 42705325
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]decanamide
CID 42705463
N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42705527
1-(4-fluorophenyl)-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-phenylurea
CID 42705478
N-[2-[4-fluoro-N-[(3-methoxyphenyl)carbamoyl]anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 3919303
1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42706874

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide (CID 42706900) is N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide is Cc1cccc(NC(=O)N(CCNC(=O)CC(C)CC(C)(C)C)c2ccc(F)cc2)c1.
What is the InChIKey of N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide?
The InChIKey is CDLAYVMTTHILKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-18-7-6-8-21(15-18)28-24(31)29(22-11-9-20(26)10-12-22)14-13-27-23(30)16-19(2)17-25(3,4)5/h6-12,15,19H,13-14,16-17H2,1-5H3,(H,27,30)(H,28,31).
What are the key properties of N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide?
N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide has a molecular weight of 427.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 42706900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).