2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C31H39F3N4O6S — CID 68649572

IUPAC2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)CN(C(CO)CCCNC(=O)C(Cc1cccc2ccccc12)NC(=O)OCC(F)(F)F)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H39F3N4O6S/c1-21(2)18-38(45(42,43)26-14-12-24(35)13-15-26)25(19-39)10-6-16-36-29(40)28(37-30(41)44-20-31(32,33)34)17-23-9-5-8-22-7-3-4-11-27(22)23/h3-5,7-9,11-15,21,25,28,39H,6,10,16-20,35H2,1-2H3,(H,36,40)(H,37,41)
InChIKeyVJFHOFKHUBRMAV-UHFFFAOYSA-N
MW652.74 g/mol
LogP4.23
Rot. Bonds15

About 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 68649572) has the molecular formula C31H39F3N4O6S and a molecular weight of 652.74 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID68649572
Molecular FormulaC31H39F3N4O6S
Molecular Weight652.74 g/mol
Exact Mass652.25
IUPAC Name2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)CN(C(CO)CCCNC(=O)C(Cc1cccc2ccccc12)NC(=O)OCC(F)(F)F)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H39F3N4O6S/c1-21(2)18-38(45(42,43)26-14-12-24(35)13-15-26)25(19-39)10-6-16-36-29(40)28(37-30(41)44-20-31(32,33)34)17-23-9-5-8-22-7-3-4-11-27(22)23/h3-5,7-9,11-15,21,25,28,39H,6,10,16-20,35H2,1-2H3,(H,36,40)(H,37,41)
InChIKeyVJFHOFKHUBRMAV-UHFFFAOYSA-N
XLogP4.23
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.74
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 68649572) is 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CC(C)CN(C(CO)CCCNC(=O)C(Cc1cccc2ccccc12)NC(=O)OCC(F)(F)F)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is VJFHOFKHUBRMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O6S/c1-21(2)18-38(45(42,43)26-14-12-24(35)13-15-26)25(19-39)10-6-16-36-29(40)28(37-30(41)44-20-31(32,33)34)17-23-9-5-8-22-7-3-4-11-27(22)23/h3-5,7-9,11-15,21,25,28,39H,6,10,16-20,35H2,1-2H3,(H,36,40)(H,37,41).
What are the key properties of 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 652.74 g/mol, XLogP of 4.23, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68649572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).