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

C17H23F5N4O2 — CID 110123270

IUPAC[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)N1CCCC(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)
InChIKeyIKKVLISNIMBERB-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.52
Rot. Bonds3

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

[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 110123270) has the molecular formula C17H23F5N4O2 and a molecular weight of 410.39 g/mol. Its IUPAC name is [4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID110123270
Molecular FormulaC17H23F5N4O2
Molecular Weight410.39 g/mol
Exact Mass410.17
IUPAC Name[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)N1CCCC(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)
InChIKeyIKKVLISNIMBERB-UHFFFAOYSA-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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Related Compounds

(3R*,4R*)-3-cyclobutyl-4-methyl-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinol
CID 72874379
1-methyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazine-2-carboxylic acid
CID 56705408
(3S*,4R*)-4-(hydroxymethyl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinol
CID 56905134
8-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-8-azaspiro[4.6]undecane
CID 74251216
(5-tert-butyl-1H-pyrazol-3-yl)-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155899725
[(3S,4S)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 164631678
[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 171359231
N-[[1-(3,3-dimethylbutyl)-4-fluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 59455840
N-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 130313249
[(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane
CID 162271512
[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 70718097
1-cyclohexyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepane
CID 70739639

Frequently Asked Questions

What is the IUPAC name of [4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 110123270) is [4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [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)N1CCCC(O)(CN2CCC(F)(F)CC2)CC1.
What is the InChIKey of [4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is IKKVLISNIMBERB-UHFFFAOYSA-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).
What are the key properties of [4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[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 [4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 110123270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).