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

C17H18ClFN4O2 — CID 95973799

IUPAC2-(2-chloro-6-fluorophenyl)-N-[(2R,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-WMLDXEAASA-N
MW364.81 g/mol
LogP1.89
Rot. Bonds4

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

2-(2-chloro-6-fluorophenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide (PubChem CID 95973799) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide
PubChem CID95973799
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[(2R,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-WMLDXEAASA-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide (CID 95973799) is 2-(2-chloro-6-fluorophenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[(2R,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-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide?
The InChIKey is FRHUBOZDNPWTKP-WMLDXEAASA-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-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[(2R,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-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide is sourced from PubChem (CID 95973799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).