1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol

C19H20Cl2F3N3O — CID 3703286

IUPAC1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
SMILESOC(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(Cl)c1
InChIInChI=1S/C19H20Cl2F3N3O/c20-15-4-1-3-13(9-15)17(28)12-26-5-2-6-27(8-7-26)18-16(21)10-14(11-25-18)19(22,23)24/h1,3-4,9-11,17,28H,2,5-8,12H2
InChIKeyXLJWNPRHHHMVIO-UHFFFAOYSA-N
MW434.29 g/mol
LogP4.65
Rot. Bonds4

About 1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol

1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 3703286) has the molecular formula C19H20Cl2F3N3O and a molecular weight of 434.29 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
PubChem CID3703286
Molecular FormulaC19H20Cl2F3N3O
Molecular Weight434.29 g/mol
Exact Mass433.09
IUPAC Name1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
SMILESOC(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(Cl)c1
InChIInChI=1S/C19H20Cl2F3N3O/c20-15-4-1-3-13(9-15)17(28)12-26-5-2-6-27(8-7-26)18-16(21)10-14(11-25-18)19(22,23)24/h1,3-4,9-11,17,28H,2,5-8,12H2
InChIKeyXLJWNPRHHHMVIO-UHFFFAOYSA-N
XLogP4.65
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol (CID 3703286) is 1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol is OC(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is XLJWNPRHHHMVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2F3N3O/c20-15-4-1-3-13(9-15)17(28)12-26-5-2-6-27(8-7-26)18-16(21)10-14(11-25-18)19(22,23)24/h1,3-4,9-11,17,28H,2,5-8,12H2.
What are the key properties of 1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 434.29 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 3703286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).