3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid

C20H23F5N2O3 — CID 118304417

IUPAC3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC(F)(F)C1)c1cccc(C2CC2NCC2CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22F2N2O.C2HF3O2/c19-18(20)8-14(9-18)22-17(23)13-3-1-2-12(6-13)15-7-16(15)21-10-11-4-5-11;3-2(4,5)1(6)7/h1-3,6,11,14-16,21H,4-5,7-10H2,(H,22,23);(H,6,7)
InChIKeyKADMOJCLRBCPCG-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.70
Rot. Bonds6

About 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid

3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118304417) has the molecular formula C20H23F5N2O3 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID118304417
Molecular FormulaC20H23F5N2O3
Molecular Weight434.41 g/mol
Exact Mass434.16
IUPAC Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC(F)(F)C1)c1cccc(C2CC2NCC2CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22F2N2O.C2HF3O2/c19-18(20)8-14(9-18)22-17(23)13-3-1-2-12(6-13)15-7-16(15)21-10-11-4-5-11;3-2(4,5)1(6)7/h1-3,6,11,14-16,21H,4-5,7-10H2,(H,22,23);(H,6,7)
InChIKeyKADMOJCLRBCPCG-UHFFFAOYSA-N
XLogP3.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid (CID 118304417) is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid is O=C(NC1CC(F)(F)C1)c1cccc(C2CC2NCC2CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KADMOJCLRBCPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O.C2HF3O2/c19-18(20)8-14(9-18)22-17(23)13-3-1-2-12(6-13)15-7-16(15)21-10-11-4-5-11;3-2(4,5)1(6)7/h1-3,6,11,14-16,21H,4-5,7-10H2,(H,22,23);(H,6,7).
What are the key properties of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid?
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 434.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118304417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).