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

C19H21F4N3O — CID 34192750

IUPAC(1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
SMILESO[C@@H](CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1F
InChIInChI=1S/C19H21F4N3O/c20-16-5-2-1-4-15(16)17(27)13-25-8-3-9-26(11-10-25)18-7-6-14(12-24-18)19(21,22)23/h1-2,4-7,12,17,27H,3,8-11,13H2/t17-/m0/s1
InChIKeyMIPPSCHBYVMUIN-KRWDZBQOSA-N
MW383.39 g/mol
LogP3.49
Rot. Bonds4

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

(1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 34192750) has the molecular formula C19H21F4N3O and a molecular weight of 383.39 g/mol. Its IUPAC name is (1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
PubChem CID34192750
Molecular FormulaC19H21F4N3O
Molecular Weight383.39 g/mol
Exact Mass383.16
IUPAC Name(1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
SMILESO[C@@H](CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1F
InChIInChI=1S/C19H21F4N3O/c20-16-5-2-1-4-15(16)17(27)13-25-8-3-9-26(11-10-25)18-7-6-14(12-24-18)19(21,22)23/h1-2,4-7,12,17,27H,3,8-11,13H2/t17-/m0/s1
InChIKeyMIPPSCHBYVMUIN-KRWDZBQOSA-N
XLogP3.49
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol
CID 34197943
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377
(1R)-1-(4-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 7189249
1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 24512424
1-[(2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 78782251
2-(aziridin-1-yl)-1-(2-fluorophenyl)ethanol
CID 82125307
(1S)-1-(2-fluorophenyl)-2-[4-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanol
CID 34179618
2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol
CID 111102980
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 7189234
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 55826774

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of (1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol (CID 34192750) is (1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for (1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for (1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol is O[C@@H](CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1F.
What is the InChIKey of (1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is MIPPSCHBYVMUIN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21F4N3O/c20-16-5-2-1-4-15(16)17(27)13-25-8-3-9-26(11-10-25)18-7-6-14(12-24-18)19(21,22)23/h1-2,4-7,12,17,27H,3,8-11,13H2/t17-/m0/s1.
What are the key properties of (1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
(1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 383.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 34192750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).