[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

C19H22F3N3O2 — CID 51586958

IUPAC[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCc1ccccc1OC[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)nn2C)C1
InChIInChI=1S/C19H22F3N3O2/c1-13-6-3-4-8-16(13)27-12-14-7-5-9-25(11-14)18(26)15-10-17(19(20,21)22)23-24(15)2/h3-4,6,8,10,14H,5,7,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyDAPNGUIUCLZCDR-AWEZNQCLSA-N
MW381.40 g/mol
LogP3.68
Rot. Bonds4

About [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 51586958) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID51586958
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCc1ccccc1OC[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)nn2C)C1
InChIInChI=1S/C19H22F3N3O2/c1-13-6-3-4-8-16(13)27-12-14-7-5-9-25(11-14)18(26)15-10-17(19(20,21)22)23-24(15)2/h3-4,6,8,10,14H,5,7,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyDAPNGUIUCLZCDR-AWEZNQCLSA-N
XLogP3.68
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride
CID 154889232
3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97210801
[2-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 46972019
[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95885714
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 119071108
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 51586964
[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 74249087
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(3-methyl-2-phenylimidazo[4,5-b]pyrazin-5-yl)methanone
CID 166104821
(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398116

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 51586958) is [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is Cc1ccccc1OC[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)nn2C)C1.
What is the InChIKey of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is DAPNGUIUCLZCDR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-13-6-3-4-8-16(13)27-12-14-7-5-9-25(11-14)18(26)15-10-17(19(20,21)22)23-24(15)2/h3-4,6,8,10,14H,5,7,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 381.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 51586958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).