2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide

C22H29ClN4O3 — CID 110078816

IUPAC2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide
SMILESCC(C)Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(N)=O)C2)n(C)n1
InChIInChI=1S/C22H29ClN4O3/c1-14(2)9-17-12-19(26(3)25-17)22(29)27-8-7-20(15(13-27)10-21(24)28)30-18-6-4-5-16(23)11-18/h4-6,11-12,14-15,20H,7-10,13H2,1-3H3,(H2,24,28)/t15-,20-/m0/s1
InChIKeyKJBICAJBTHIZMF-YWZLYKJASA-N
MW432.95 g/mol
LogP3.06
Rot. Bonds7

About 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide

2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide (PubChem CID 110078816) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide
PubChem CID110078816
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide
SMILESCC(C)Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(N)=O)C2)n(C)n1
InChIInChI=1S/C22H29ClN4O3/c1-14(2)9-17-12-19(26(3)25-17)22(29)27-8-7-20(15(13-27)10-21(24)28)30-18-6-4-5-16(23)11-18/h4-6,11-12,14-15,20H,7-10,13H2,1-3H3,(H2,24,28)/t15-,20-/m0/s1
InChIKeyKJBICAJBTHIZMF-YWZLYKJASA-N
XLogP3.06
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
CID 110078798
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]acetamide
CID 110079978
[3-(3-chlorophenoxy)pyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 75391812
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide
CID 110079952
[(3S,4R)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 133138619
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 166622260
1-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 110079288
1-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110078837
2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110079731
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide
CID 110079678
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide (CID 110078816) is 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide is CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(N)=O)C2)n(C)n1.
What is the InChIKey of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide?
The InChIKey is KJBICAJBTHIZMF-YWZLYKJASA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-14(2)9-17-12-19(26(3)25-17)22(29)27-8-7-20(15(13-27)10-21(24)28)30-18-6-4-5-16(23)11-18/h4-6,11-12,14-15,20H,7-10,13H2,1-3H3,(H2,24,28)/t15-,20-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide?
2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide has a molecular weight of 432.95 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 110078816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).