1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane

C18H18ClF3N4O2 — CID 30382632

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane
SMILESO=[N+]([O-])c1ccccc1CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O2/c19-15-10-14(18(20,21)22)11-23-17(15)25-7-3-6-24(8-9-25)12-13-4-1-2-5-16(13)26(27)28/h1-2,4-5,10-11H,3,6-9,12H2
InChIKeyXXOYBNWOUPKNJO-UHFFFAOYSA-N
MW414.82 g/mol
LogP4.37
Rot. Bonds4

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane (PubChem CID 30382632) has the molecular formula C18H18ClF3N4O2 and a molecular weight of 414.82 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane
PubChem CID30382632
Molecular FormulaC18H18ClF3N4O2
Molecular Weight414.82 g/mol
Exact Mass414.11
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane
SMILESO=[N+]([O-])c1ccccc1CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O2/c19-15-10-14(18(20,21)22)11-23-17(15)25-7-3-6-24(8-9-25)12-13-4-1-2-5-16(13)26(27)28/h1-2,4-5,10-11H,3,6-9,12H2
InChIKeyXXOYBNWOUPKNJO-UHFFFAOYSA-N
XLogP4.37
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane (CID 30382632) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane is O=[N+]([O-])c1ccccc1CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane?
The InChIKey is XXOYBNWOUPKNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O2/c19-15-10-14(18(20,21)22)11-23-17(15)25-7-3-6-24(8-9-25)12-13-4-1-2-5-16(13)26(27)28/h1-2,4-5,10-11H,3,6-9,12H2.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane has a molecular weight of 414.82 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 30382632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).