[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone

C18H21ClFN3O2 — CID 95527939

IUPAC[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(CCn3cc(Cl)cn3)C2)cc1F
InChIInChI=1S/C18H21ClFN3O2/c1-25-17-5-4-13(9-16(17)20)18(24)14-3-2-6-22(11-14)7-8-23-12-15(19)10-21-23/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3/t14-/m0/s1
InChIKeyYDHHLIFYMCZRTL-AWEZNQCLSA-N
MW365.84 g/mol
LogP3.28
Rot. Bonds6

About [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone

[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 95527939) has the molecular formula C18H21ClFN3O2 and a molecular weight of 365.84 g/mol. Its IUPAC name is [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID95527939
Molecular FormulaC18H21ClFN3O2
Molecular Weight365.84 g/mol
Exact Mass365.13
IUPAC Name[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(CCn3cc(Cl)cn3)C2)cc1F
InChIInChI=1S/C18H21ClFN3O2/c1-25-17-5-4-13(9-16(17)20)18(24)14-3-2-6-22(11-14)7-8-23-12-15(19)10-21-23/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3/t14-/m0/s1
InChIKeyYDHHLIFYMCZRTL-AWEZNQCLSA-N
XLogP3.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone with MolForge

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Related Compounds

[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 45169937
[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 45209304
1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56898677
(3-fluoro-4-methoxyphenyl)-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 25376846
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
CID 97206519
(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone
CID 95550630
(3,4-dimethoxyphenyl)-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42564860
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 42465955
4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole
CID 135110123
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 95527939) is [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@H]2CCCN(CCn3cc(Cl)cn3)C2)cc1F.
What is the InChIKey of [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is YDHHLIFYMCZRTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClFN3O2/c1-25-17-5-4-13(9-16(17)20)18(24)14-3-2-6-22(11-14)7-8-23-12-15(19)10-21-23/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 365.84 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 95527939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).