2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide

C20H25ClN4O3 — CID 110078798

IUPAC2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
SMILESCn1cc(CCC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(N)=O)C2)cn1
InChIInChI=1S/C20H25ClN4O3/c1-24-12-14(11-23-24)5-6-20(27)25-8-7-18(15(13-25)9-19(22)26)28-17-4-2-3-16(21)10-17/h2-4,10-12,15,18H,5-9,13H2,1H3,(H2,22,26)/t15-,18-/m0/s1
InChIKeyKVHMWBRMKYXIID-YJBOKZPZSA-N
MW404.90 g/mol
LogP2.18
Rot. Bonds7

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

2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide (PubChem CID 110078798) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
PubChem CID110078798
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
SMILESCn1cc(CCC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(N)=O)C2)cn1
InChIInChI=1S/C20H25ClN4O3/c1-24-12-14(11-23-24)5-6-20(27)25-8-7-18(15(13-25)9-19(22)26)28-17-4-2-3-16(21)10-17/h2-4,10-12,15,18H,5-9,13H2,1H3,(H2,22,26)/t15-,18-/m0/s1
InChIKeyKVHMWBRMKYXIID-YJBOKZPZSA-N
XLogP2.18
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide
CID 110078816
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide
CID 110079971
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
2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
CID 110079431
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide
CID 110079952
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]acetamide
CID 110079978
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 110079760
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide
CID 110079678
3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 157440042

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide (CID 110078798) is 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide is Cn1cc(CCC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(N)=O)C2)cn1.
What is the InChIKey of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide?
The InChIKey is KVHMWBRMKYXIID-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-24-12-14(11-23-24)5-6-20(27)25-8-7-18(15(13-25)9-19(22)26)28-17-4-2-3-16(21)10-17/h2-4,10-12,15,18H,5-9,13H2,1H3,(H2,22,26)/t15-,18-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide?
2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide has a molecular weight of 404.90 g/mol, XLogP of 2.18, 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-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 110078798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).