[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C17H23F5N4O2 — CID 124966239

IUPAC[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1
InChIInChI=1S/C17H23F5N4O2/c18-16(19)4-7-25(8-5-16)11-15(28)2-1-6-26(9-3-15)14(27)12-10-13(24-23-12)17(20,21)22/h10,28H,1-9,11H2,(H,23,24)/t15-/m0/s1
InChIKeyIKKVLISNIMBERB-HNNXBMFYSA-N
MW410.39 g/mol
LogP2.52
Rot. Bonds3

About [(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 124966239) has the molecular formula C17H23F5N4O2 and a molecular weight of 410.39 g/mol. Its IUPAC name is [(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID124966239
Molecular FormulaC17H23F5N4O2
Molecular Weight410.39 g/mol
Exact Mass410.17
IUPAC Name[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1
InChIInChI=1S/C17H23F5N4O2/c18-16(19)4-7-25(8-5-16)11-15(28)2-1-6-26(9-3-15)14(27)12-10-13(24-23-12)17(20,21)22/h10,28H,1-9,11H2,(H,23,24)/t15-/m0/s1
InChIKeyIKKVLISNIMBERB-HNNXBMFYSA-N
XLogP2.52
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 124966239) is [(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(C(F)(F)F)[nH]n1)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1.
What is the InChIKey of [(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is IKKVLISNIMBERB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23F5N4O2/c18-16(19)4-7-25(8-5-16)11-15(28)2-1-6-26(9-3-15)14(27)12-10-13(24-23-12)17(20,21)22/h10,28H,1-9,11H2,(H,23,24)/t15-/m0/s1.
What are the key properties of [(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 410.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 124966239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).