1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one

C20H21ClF3N3O2 — CID 46680284

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one
SMILESO=C(CCc1ccccc1O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H21ClF3N3O2/c21-16-12-15(20(22,23)24)13-25-19(16)27-9-3-8-26(10-11-27)18(29)7-6-14-4-1-2-5-17(14)28/h1-2,4-5,12-13,28H,3,6-11H2
InChIKeyFCOZACKXCRYBKQ-UHFFFAOYSA-N
MW427.85 g/mol
LogP4.13
Rot. Bonds4

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one (PubChem CID 46680284) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one
PubChem CID46680284
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one
SMILESO=C(CCc1ccccc1O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H21ClF3N3O2/c21-16-12-15(20(22,23)24)13-25-19(16)27-9-3-8-26(10-11-27)18(29)7-6-14-4-1-2-5-17(14)28/h1-2,4-5,12-13,28H,3,6-11H2
InChIKeyFCOZACKXCRYBKQ-UHFFFAOYSA-N
XLogP4.13
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one (CID 46680284) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one is O=C(CCc1ccccc1O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
The InChIKey is FCOZACKXCRYBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2/c21-16-12-15(20(22,23)24)13-25-19(16)27-9-3-8-26(10-11-27)18(29)7-6-14-4-1-2-5-17(14)28/h1-2,4-5,12-13,28H,3,6-11H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one has a molecular weight of 427.85 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 46680284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).