2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide

C18H21ClN4O3 — CID 110079952

IUPAC2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide
SMILESCn1ccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(N)=O)C2)n1
InChIInChI=1S/C18H21ClN4O3/c1-22-8-6-15(21-22)18(25)23-9-7-16(12(11-23)10-17(20)24)26-14-4-2-13(19)3-5-14/h2-6,8,12,16H,7,9-11H2,1H3,(H2,20,24)/t12-,16-/m0/s1
InChIKeyRTXJXLNABKDQOP-LRDDRELGSA-N
MW376.84 g/mol
LogP1.86
Rot. Bonds5

About 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide

2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide (PubChem CID 110079952) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide
PubChem CID110079952
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide
SMILESCn1ccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(N)=O)C2)n1
InChIInChI=1S/C18H21ClN4O3/c1-22-8-6-15(21-22)18(25)23-9-7-16(12(11-23)10-17(20)24)26-14-4-2-13(19)3-5-14/h2-6,8,12,16H,7,9-11H2,1H3,(H2,20,24)/t12-,16-/m0/s1
InChIKeyRTXJXLNABKDQOP-LRDDRELGSA-N
XLogP1.86
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]acetamide
CID 110079978
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide
CID 110079971
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]acetamide
CID 110079601
[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 97423391
2-[(3S,4S)-1-(2,4-difluorobenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
CID 110079604
[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122422
2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide
CID 110078816
2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
CID 110079595
2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
CID 110078798
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide
CID 110078802
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078691
[3-ethyl-4-(ethylamino)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103115707

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide (CID 110079952) is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide is Cn1ccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(N)=O)C2)n1.
What is the InChIKey of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide?
The InChIKey is RTXJXLNABKDQOP-LRDDRELGSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-22-8-6-15(21-22)18(25)23-9-7-16(12(11-23)10-17(20)24)26-14-4-2-13(19)3-5-14/h2-6,8,12,16H,7,9-11H2,1H3,(H2,20,24)/t12-,16-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide?
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide has a molecular weight of 376.84 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 110079952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).