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

C19H21ClF3N3O — CID 35462610

IUPAC(1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol
SMILESO[C@H](CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C19H21ClF3N3O/c20-16-11-15(19(21,22)23)12-24-18(16)26-8-4-7-25(9-10-26)13-17(27)14-5-2-1-3-6-14/h1-3,5-6,11-12,17,27H,4,7-10,13H2/t17-/m1/s1
InChIKeyFPXGSQQPSVOCJY-QGZVFWFLSA-N
MW399.84 g/mol
LogP4.00
Rot. Bonds4

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

(1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol (PubChem CID 35462610) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is (1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol
PubChem CID35462610
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name(1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol
SMILESO[C@H](CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C19H21ClF3N3O/c20-16-11-15(19(21,22)23)12-24-18(16)26-8-4-7-25(9-10-26)13-17(27)14-5-2-1-3-6-14/h1-3,5-6,11-12,17,27H,4,7-10,13H2/t17-/m1/s1
InChIKeyFPXGSQQPSVOCJY-QGZVFWFLSA-N
XLogP4.00
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 3703286
(1R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-(2-fluorophenyl)ethanol
CID 34197943
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
CID 55376305
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane
CID 30382632
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29471315
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 29471284
N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 4968239
1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol
CID 110891512
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 27207667
(1R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-1-phenylethanol
CID 2101809
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 46614575

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol?
The IUPAC name of (1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol (CID 35462610) is (1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol is O[C@H](CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1.
What is the InChIKey of (1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol?
The InChIKey is FPXGSQQPSVOCJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c20-16-11-15(19(21,22)23)12-24-18(16)26-8-4-7-25(9-10-26)13-17(27)14-5-2-1-3-6-14/h1-3,5-6,11-12,17,27H,4,7-10,13H2/t17-/m1/s1.
What are the key properties of (1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol?
(1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol has a molecular weight of 399.84 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol is sourced from PubChem (CID 35462610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).