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

C19H20ClF4N3O — CID 34197943

IUPAC(1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol
SMILESO[C@@H](CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1F
InChIInChI=1S/C19H20ClF4N3O/c20-15-10-13(19(22,23)24)11-25-18(15)27-7-3-6-26(8-9-27)12-17(28)14-4-1-2-5-16(14)21/h1-2,4-5,10-11,17,28H,3,6-9,12H2/t17-/m0/s1
InChIKeyFGNGEYSMRKMGTD-KRWDZBQOSA-N
MW417.83 g/mol
LogP4.14
Rot. Bonds4

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

(1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol (PubChem CID 34197943) has the molecular formula C19H20ClF4N3O and a molecular weight of 417.83 g/mol. Its IUPAC name is (1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol
PubChem CID34197943
Molecular FormulaC19H20ClF4N3O
Molecular Weight417.83 g/mol
Exact Mass417.12
IUPAC Name(1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol
SMILESO[C@@H](CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1F
InChIInChI=1S/C19H20ClF4N3O/c20-15-10-13(19(22,23)24)11-25-18(15)27-7-3-6-26(8-9-27)12-17(28)14-4-1-2-5-16(14)21/h1-2,4-5,10-11,17,28H,3,6-9,12H2/t17-/m0/s1
InChIKeyFGNGEYSMRKMGTD-KRWDZBQOSA-N
XLogP4.14
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol?
The IUPAC name of (1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol (CID 34197943) is (1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol.
What is the SMILES notation for (1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol?
The canonical SMILES for (1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol is O[C@@H](CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1F.
What is the InChIKey of (1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol?
The InChIKey is FGNGEYSMRKMGTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClF4N3O/c20-15-10-13(19(22,23)24)11-25-18(15)27-7-3-6-26(8-9-27)12-17(28)14-4-1-2-5-16(14)21/h1-2,4-5,10-11,17,28H,3,6-9,12H2/t17-/m0/s1.
What are the key properties of (1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol?
(1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol has a molecular weight of 417.83 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol is sourced from PubChem (CID 34197943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).