N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde

C28H40F9N5O5 — CID 167481529

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCNC(C(=O)N1CC(C(F)(F)F)(C(F)(F)F)C(C)C1C(=O)NC(C#N)CC1CC(C)(C)NC1=O)C(C)OC(C)(C)C.O=CC(F)(F)F
InChIInChI=1S/C26H39F6N5O4.C2HF3O/c1-13-18(20(39)35-16(11-33)9-15-10-23(6,7)36-19(15)38)37(12-24(13,25(27,28)29)26(30,31)32)21(40)17(34-8)14(2)41-22(3,4)5;3-2(4,5)1-6/h13-18,34H,9-10,12H2,1-8H3,(H,35,39)(H,36,38);1H
InChIKeyCHLSFUYSOJWRBY-UHFFFAOYSA-N
MW697.64 g/mol
LogP3.80
Rot. Bonds8

About N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 167481529) has the molecular formula C28H40F9N5O5 and a molecular weight of 697.64 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID167481529
Molecular FormulaC28H40F9N5O5
Molecular Weight697.64 g/mol
Exact Mass697.29
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCNC(C(=O)N1CC(C(F)(F)F)(C(F)(F)F)C(C)C1C(=O)NC(C#N)CC1CC(C)(C)NC1=O)C(C)OC(C)(C)C.O=CC(F)(F)F
InChIInChI=1S/C26H39F6N5O4.C2HF3O/c1-13-18(20(39)35-16(11-33)9-15-10-23(6,7)36-19(15)38)37(12-24(13,25(27,28)29)26(30,31)32)21(40)17(34-8)14(2)41-22(3,4)5;3-2(4,5)1-6/h13-18,34H,9-10,12H2,1-8H3,(H,35,39)(H,36,38);1H
InChIKeyCHLSFUYSOJWRBY-UHFFFAOYSA-N
XLogP3.80
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.64
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 167481529) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde is CNC(C(=O)N1CC(C(F)(F)F)(C(F)(F)F)C(C)C1C(=O)NC(C#N)CC1CC(C)(C)NC1=O)C(C)OC(C)(C)C.O=CC(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is CHLSFUYSOJWRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F6N5O4.C2HF3O/c1-13-18(20(39)35-16(11-33)9-15-10-23(6,7)36-19(15)38)37(12-24(13,25(27,28)29)26(30,31)32)21(40)17(34-8)14(2)41-22(3,4)5;3-2(4,5)1-6/h13-18,34H,9-10,12H2,1-8H3,(H,35,39)(H,36,38);1H.
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 697.64 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-methyl-1-[2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]-4,4-bis(trifluoromethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167481529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).