N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C23H22F3N3O3 — CID 60520500

IUPACN-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C1CN(C(=O)c2ccc(CNC(=O)C3CC3c3ccccc3C(F)(F)F)cc2)CCN1
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)19-4-2-1-3-16(19)17-11-18(17)21(31)28-12-14-5-7-15(8-6-14)22(32)29-10-9-27-20(30)13-29/h1-8,17-18H,9-13H2,(H,27,30)(H,28,31)
InChIKeyFHWHZUSFGVPNRL-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.70
Rot. Bonds5

About N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 60520500) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID60520500
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC NameN-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C1CN(C(=O)c2ccc(CNC(=O)C3CC3c3ccccc3C(F)(F)F)cc2)CCN1
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)19-4-2-1-3-16(19)17-11-18(17)21(31)28-12-14-5-7-15(8-6-14)22(32)29-10-9-27-20(30)13-29/h1-8,17-18H,9-13H2,(H,27,30)(H,28,31)
InChIKeyFHWHZUSFGVPNRL-UHFFFAOYSA-N
XLogP2.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 60520500) is N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C1CN(C(=O)c2ccc(CNC(=O)C3CC3c3ccccc3C(F)(F)F)cc2)CCN1.
What is the InChIKey of N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is FHWHZUSFGVPNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c24-23(25,26)19-4-2-1-3-16(19)17-11-18(17)21(31)28-12-14-5-7-15(8-6-14)22(32)29-10-9-27-20(30)13-29/h1-8,17-18H,9-13H2,(H,27,30)(H,28,31).
What are the key properties of N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 60520500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).