N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane

C24H45F3N4O3 — CID 167521686

IUPACN-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane
SMILESCC.CC(C#N)NC=O.CC(C)C.CCCC1(CCC)CCN(C(=O)CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C14H23F3N2O2.C4H6N2O.C4H10.C2H6/c1-3-5-13(6-4-2)7-8-19(10-13)11(20)9-18-12(21)14(15,16)17;1-4(2-5)6-3-7;1-4(2)3;1-2/h3-10H2,1-2H3,(H,18,21);3-4H,1H3,(H,6,7);4H,1-3H3;1-2H3
InChIKeyZZXPQQXRPGHARB-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.82
Rot. Bonds8

About N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane

N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane (PubChem CID 167521686) has the molecular formula C24H45F3N4O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane.

Molecular Properties

Compound NameN-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane
PubChem CID167521686
Molecular FormulaC24H45F3N4O3
Molecular Weight494.64 g/mol
Exact Mass494.34
IUPAC NameN-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane
SMILESCC.CC(C#N)NC=O.CC(C)C.CCCC1(CCC)CCN(C(=O)CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C14H23F3N2O2.C4H6N2O.C4H10.C2H6/c1-3-5-13(6-4-2)7-8-19(10-13)11(20)9-18-12(21)14(15,16)17;1-4(2-5)6-3-7;1-4(2)3;1-2/h3-10H2,1-2H3,(H,18,21);3-4H,1H3,(H,6,7);4H,1-3H3;1-2H3
InChIKeyZZXPQQXRPGHARB-UHFFFAOYSA-N
XLogP4.82
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane?
The IUPAC name of N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane (CID 167521686) is N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane.
What is the SMILES notation for N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane?
The canonical SMILES for N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane is CC.CC(C#N)NC=O.CC(C)C.CCCC1(CCC)CCN(C(=O)CNC(=O)C(F)(F)F)C1.
What is the InChIKey of N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane?
The InChIKey is ZZXPQQXRPGHARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2.C4H6N2O.C4H10.C2H6/c1-3-5-13(6-4-2)7-8-19(10-13)11(20)9-18-12(21)14(15,16)17;1-4(2-5)6-3-7;1-4(2)3;1-2/h3-10H2,1-2H3,(H,18,21);3-4H,1H3,(H,6,7);4H,1-3H3;1-2H3.
What are the key properties of N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane?
N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane has a molecular weight of 494.64 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane is sourced from PubChem (CID 167521686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).