[4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride

C14H21Cl2F3N4O — CID 120940862

IUPAC[4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1CNC[C@H]1C(F)(F)F)N1CCC(c2ccn[nH]2)CC1
InChIInChI=1S/C14H19F3N4O.2ClH/c15-14(16,17)11-8-18-7-10(11)13(22)21-5-2-9(3-6-21)12-1-4-19-20-12;;/h1,4,9-11,18H,2-3,5-8H2,(H,19,20);2*1H/t10-,11-;;/m1../s1
InChIKeyNXHNJFXOHMNIGE-IUDGJIIWSA-N
MW389.25 g/mol
LogP2.36
Rot. Bonds2

About [4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride

[4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride (PubChem CID 120940862) has the molecular formula C14H21Cl2F3N4O and a molecular weight of 389.25 g/mol. Its IUPAC name is [4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride
PubChem CID120940862
Molecular FormulaC14H21Cl2F3N4O
Molecular Weight389.25 g/mol
Exact Mass388.10
IUPAC Name[4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1CNC[C@H]1C(F)(F)F)N1CCC(c2ccn[nH]2)CC1
InChIInChI=1S/C14H19F3N4O.2ClH/c15-14(16,17)11-8-18-7-10(11)13(22)21-5-2-9(3-6-21)12-1-4-19-20-12;;/h1,4,9-11,18H,2-3,5-8H2,(H,19,20);2*1H/t10-,11-;;/m1../s1
InChIKeyNXHNJFXOHMNIGE-IUDGJIIWSA-N
XLogP2.36
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 120940863
N-(2-piperidin-4-ylethyl)-4-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 167989838
[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 120941367
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95841606
[4-(1H-pyrazol-5-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone
CID 154764395
(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 77084129
N-(2-methoxy-3,3-dimethylbutyl)-4-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 75442625
N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 126788238
(5-methylfuran-3-yl)-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 136533986
pyrazin-2-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 95841608
(1-methylpyrazol-3-yl)-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 95841745
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721

Frequently Asked Questions

What is the IUPAC name of [4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride?
The IUPAC name of [4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride (CID 120940862) is [4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride?
The canonical SMILES for [4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride is Cl.Cl.O=C([C@@H]1CNC[C@H]1C(F)(F)F)N1CCC(c2ccn[nH]2)CC1.
What is the InChIKey of [4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride?
The InChIKey is NXHNJFXOHMNIGE-IUDGJIIWSA-N. The full InChI is InChI=1S/C14H19F3N4O.2ClH/c15-14(16,17)11-8-18-7-10(11)13(22)21-5-2-9(3-6-21)12-1-4-19-20-12;;/h1,4,9-11,18H,2-3,5-8H2,(H,19,20);2*1H/t10-,11-;;/m1../s1.
What are the key properties of [4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride?
[4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride has a molecular weight of 389.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-pyrazol-5-yl)piperidin-1-yl]-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120940862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).