2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide

C17H18ClFN4O2 — CID 95973800

IUPAC2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide
SMILESCn1cc([C@@H]2NC(=O)CC[C@@H]2NC(=O)Cc2c(F)cccc2Cl)cn1
InChIInChI=1S/C17H18ClFN4O2/c1-23-9-10(8-20-23)17-14(5-6-15(24)22-17)21-16(25)7-11-12(18)3-2-4-13(11)19/h2-4,8-9,14,17H,5-7H2,1H3,(H,21,25)(H,22,24)/t14-,17-/m0/s1
InChIKeyFRHUBOZDNPWTKP-YOEHRIQHSA-N
MW364.81 g/mol
LogP1.89
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide

2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide (PubChem CID 95973800) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide
PubChem CID95973800
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide
SMILESCn1cc([C@@H]2NC(=O)CC[C@@H]2NC(=O)Cc2c(F)cccc2Cl)cn1
InChIInChI=1S/C17H18ClFN4O2/c1-23-9-10(8-20-23)17-14(5-6-15(24)22-17)21-16(25)7-11-12(18)3-2-4-13(11)19/h2-4,8-9,14,17H,5-7H2,1H3,(H,21,25)(H,22,24)/t14-,17-/m0/s1
InChIKeyFRHUBOZDNPWTKP-YOEHRIQHSA-N
XLogP1.89
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106658
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(3-pyridinylmethyl)-1H-pyrazol-4-yl]acetamide
CID 46887252
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
CID 118408899
N-(3,4-difluorobenzyl)-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
CID 16191462
N-[(2-chloro-4-fluorophenyl)methyl]-3-(1,4-dimethylpyrazol-5-yl)propanamide
CID 49863107
2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride
CID 164627719
n-[(2-Chloro-4-fluorophenyl)methyl]-2-(4-fluoro-1-methyl-1h-pyrazol-5-yl)acetamide
CID 25061837
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazol-4-yl]acetamide
CID 25107015
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]acetamide
CID 25107291
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide
CID 58157006
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]acetamide
CID 58157011
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)pyrazol-4-yl]acetamide
CID 58157037

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide (CID 95973800) is 2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide is Cn1cc([C@@H]2NC(=O)CC[C@@H]2NC(=O)Cc2c(F)cccc2Cl)cn1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide?
The InChIKey is FRHUBOZDNPWTKP-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c1-23-9-10(8-20-23)17-14(5-6-15(24)22-17)21-16(25)7-11-12(18)3-2-4-13(11)19/h2-4,8-9,14,17H,5-7H2,1H3,(H,21,25)(H,22,24)/t14-,17-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide has a molecular weight of 364.81 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide is sourced from PubChem (CID 95973800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).