N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide

C20H22F3N3O2 — CID 67493528

IUPACN-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(CCC(F)(F)F)N1CCCN(C(=O)Nc2cccc3ccccc23)CC1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)10-9-18(27)25-11-4-12-26(14-13-25)19(28)24-17-8-3-6-15-5-1-2-7-16(15)17/h1-3,5-8H,4,9-14H2,(H,24,28)
InChIKeyVPZDOLNHEWWUEL-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.25
Rot. Bonds3

About N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide

N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide (PubChem CID 67493528) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide
PubChem CID67493528
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC NameN-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(CCC(F)(F)F)N1CCCN(C(=O)Nc2cccc3ccccc23)CC1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)10-9-18(27)25-11-4-12-26(14-13-25)19(28)24-17-8-3-6-15-5-1-2-7-16(15)17/h1-3,5-8H,4,9-14H2,(H,24,28)
InChIKeyVPZDOLNHEWWUEL-UHFFFAOYSA-N
XLogP4.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide (CID 67493528) is N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide is O=C(CCC(F)(F)F)N1CCCN(C(=O)Nc2cccc3ccccc23)CC1.
What is the InChIKey of N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VPZDOLNHEWWUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)10-9-18(27)25-11-4-12-26(14-13-25)19(28)24-17-8-3-6-15-5-1-2-7-16(15)17/h1-3,5-8H,4,9-14H2,(H,24,28).
What are the key properties of N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide?
N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 67493528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).