N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C26H25F3N4O2 — CID 46053254

IUPACN-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)Cc3ccccc3)CC2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O2/c27-26(28,29)21-9-4-8-20(17-21)25(35)31-22-10-11-23(30-18-22)32-12-5-13-33(15-14-32)24(34)16-19-6-2-1-3-7-19/h1-4,6-11,17-18H,5,12-16H2,(H,31,35)
InChIKeyNSFBJKANONPYGM-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.63
Rot. Bonds5

About N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 46053254) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID46053254
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC NameN-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)Cc3ccccc3)CC2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O2/c27-26(28,29)21-9-4-8-20(17-21)25(35)31-22-10-11-23(30-18-22)32-12-5-13-33(15-14-32)24(34)16-19-6-2-1-3-7-19/h1-4,6-11,17-18H,5,12-16H2,(H,31,35)
InChIKeyNSFBJKANONPYGM-UHFFFAOYSA-N
XLogP4.63
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 46053254) is N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(N2CCCN(C(=O)Cc3ccccc3)CC2)nc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NSFBJKANONPYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c27-26(28,29)21-9-4-8-20(17-21)25(35)31-22-10-11-23(30-18-22)32-12-5-13-33(15-14-32)24(34)16-19-6-2-1-3-7-19/h1-4,6-11,17-18H,5,12-16H2,(H,31,35).
What are the key properties of N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 482.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46053254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).