2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide

C18H20ClFN4O3 — CID 167911024

IUPAC2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide
SMILESO=C(Cc1ccc(F)c(Cl)c1)N[C@@H]1CN(C(=O)Cc2cn[nH]c2)CC[C@H]1O
InChIInChI=1S/C18H20ClFN4O3/c19-13-5-11(1-2-14(13)20)6-17(26)23-15-10-24(4-3-16(15)25)18(27)7-12-8-21-22-9-12/h1-2,5,8-9,15-16,25H,3-4,6-7,10H2,(H,21,22)(H,23,26)/t15-,16-/m1/s1
InChIKeyXFOAIKYCYQIRLO-HZPDHXFCSA-N
MW394.83 g/mol
LogP1.07
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide

2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide (PubChem CID 167911024) has the molecular formula C18H20ClFN4O3 and a molecular weight of 394.83 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide
PubChem CID167911024
Molecular FormulaC18H20ClFN4O3
Molecular Weight394.83 g/mol
Exact Mass394.12
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide
SMILESO=C(Cc1ccc(F)c(Cl)c1)N[C@@H]1CN(C(=O)Cc2cn[nH]c2)CC[C@H]1O
InChIInChI=1S/C18H20ClFN4O3/c19-13-5-11(1-2-14(13)20)6-17(26)23-15-10-24(4-3-16(15)25)18(27)7-12-8-21-22-9-12/h1-2,5,8-9,15-16,25H,3-4,6-7,10H2,(H,21,22)(H,23,26)/t15-,16-/m1/s1
InChIKeyXFOAIKYCYQIRLO-HZPDHXFCSA-N
XLogP1.07
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]-2-imidazo[1,2-a]pyridin-2-ylacetamide
CID 167828593
2-(3-chloro-4-fluorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 56905849
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
2-(3-chloro-4-fluorophenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 56911600
2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995158
N-[(3S,4R)-1-[2-(3-chloro-4-fluorophenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
CID 70736517
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
CID 143445652
N-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108559477
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
2-(3-chlorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-[(3S)-2-oxopyrrolidin-3-yl]acetyl]piperidin-3-yl]acetamide
CID 166389450
1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
CID 49064702

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide (CID 167911024) is 2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide is O=C(Cc1ccc(F)c(Cl)c1)N[C@@H]1CN(C(=O)Cc2cn[nH]c2)CC[C@H]1O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide?
The InChIKey is XFOAIKYCYQIRLO-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H20ClFN4O3/c19-13-5-11(1-2-14(13)20)6-17(26)23-15-10-24(4-3-16(15)25)18(27)7-12-8-21-22-9-12/h1-2,5,8-9,15-16,25H,3-4,6-7,10H2,(H,21,22)(H,23,26)/t15-,16-/m1/s1.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide?
2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide has a molecular weight of 394.83 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 167911024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).