N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide

C21H21F3N4O3 — CID 23762658

IUPACN-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide
SMILESNCCNC(=O)C1N(C(=O)c2ccc(F)cc2)CCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F3N4O3/c22-15-5-2-13(3-6-15)20(30)27-10-1-11-28(19(27)18(29)26-9-8-25)21(31)14-4-7-16(23)17(24)12-14/h2-7,12,19H,1,8-11,25H2,(H,26,29)
InChIKeyJVHYGMQUGYPIDU-UHFFFAOYSA-N
MW434.42 g/mol
LogP1.49
Rot. Bonds5

About N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide

N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide (PubChem CID 23762658) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide
PubChem CID23762658
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC NameN-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide
SMILESNCCNC(=O)C1N(C(=O)c2ccc(F)cc2)CCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F3N4O3/c22-15-5-2-13(3-6-15)20(30)27-10-1-11-28(19(27)18(29)26-9-8-25)21(31)14-4-7-16(23)17(24)12-14/h2-7,12,19H,1,8-11,25H2,(H,26,29)
InChIKeyJVHYGMQUGYPIDU-UHFFFAOYSA-N
XLogP1.49
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide (CID 23762658) is N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide is NCCNC(=O)C1N(C(=O)c2ccc(F)cc2)CCCN1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide?
The InChIKey is JVHYGMQUGYPIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c22-15-5-2-13(3-6-15)20(30)27-10-1-11-28(19(27)18(29)26-9-8-25)21(31)14-4-7-16(23)17(24)12-14/h2-7,12,19H,1,8-11,25H2,(H,26,29).
What are the key properties of N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide?
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23762658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).