2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

C24H27F3N2O4S — CID 10255273

IUPAC2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)O)ccc2C1
InChIInChI=1S/C24H27F3N2O4S/c1-4-29(22(32)28-17-7-10-19(11-8-17)33-24(25,26)27)18-9-5-16-14-20(12-6-15(16)13-18)34-23(2,3)21(30)31/h6-8,10-12,14,18H,4-5,9,13H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyOGMCHFZPZVTMKD-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.95
Rot. Bonds7

About 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 10255273) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID10255273
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Name2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)O)ccc2C1
InChIInChI=1S/C24H27F3N2O4S/c1-4-29(22(32)28-17-7-10-19(11-8-17)33-24(25,26)27)18-9-5-16-14-20(12-6-15(16)13-18)34-23(2,3)21(30)31/h6-8,10-12,14,18H,4-5,9,13H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyOGMCHFZPZVTMKD-UHFFFAOYSA-N
XLogP5.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid
CID 59693392
1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 163462709
2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methyl-N-oxopropanamide
CID 142888549
2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid
CID 59693398
2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid
CID 59693395
2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59693394
1-cyclopentyl-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 13201307
2-[cycloheptyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16577681
1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 123763268
2-[4-[[cyclopropyl(ethyl)carbamoyl]amino]phenyl]acetic acid
CID 61196177
1-hexyl-1-(5-sulfanyl-2,3-dihydro-1H-inden-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 141090712
2-[cyclohexyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide chloride
CID 53351089

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (CID 10255273) is 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)O)ccc2C1.
What is the InChIKey of 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is OGMCHFZPZVTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4S/c1-4-29(22(32)28-17-7-10-19(11-8-17)33-24(25,26)27)18-9-5-16-14-20(12-6-15(16)13-18)34-23(2,3)21(30)31/h6-8,10-12,14,18H,4-5,9,13H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 496.55 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[ethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 10255273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).