N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide

C22H20ClF5N2O3 — CID 176510364

IUPACN-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C1C[C@H](CCO)[C@@H](CNC(=O)c2cc(F)cc(C(F)(F)F)c2)[C@H](c2cc(F)ccc2Cl)N1
InChIInChI=1S/C22H20ClF5N2O3/c23-18-2-1-14(24)9-16(18)20-17(11(3-4-31)7-19(32)30-20)10-29-21(33)12-5-13(22(26,27)28)8-15(25)6-12/h1-2,5-6,8-9,11,17,20,31H,3-4,7,10H2,(H,29,33)(H,30,32)/t11-,17+,20-/m0/s1
InChIKeyKBZGYYGFHPRKCH-DHFGEULSSA-N
MW490.86 g/mol
LogP4.24
Rot. Bonds6

About N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176510364) has the molecular formula C22H20ClF5N2O3 and a molecular weight of 490.86 g/mol. Its IUPAC name is N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176510364
Molecular FormulaC22H20ClF5N2O3
Molecular Weight490.86 g/mol
Exact Mass490.11
IUPAC NameN-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C1C[C@H](CCO)[C@@H](CNC(=O)c2cc(F)cc(C(F)(F)F)c2)[C@H](c2cc(F)ccc2Cl)N1
InChIInChI=1S/C22H20ClF5N2O3/c23-18-2-1-14(24)9-16(18)20-17(11(3-4-31)7-19(32)30-20)10-29-21(33)12-5-13(22(26,27)28)8-15(25)6-12/h1-2,5-6,8-9,11,17,20,31H,3-4,7,10H2,(H,29,33)(H,30,32)/t11-,17+,20-/m0/s1
InChIKeyKBZGYYGFHPRKCH-DHFGEULSSA-N
XLogP4.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.86
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176510364) is N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C1C[C@H](CCO)[C@@H](CNC(=O)c2cc(F)cc(C(F)(F)F)c2)[C@H](c2cc(F)ccc2Cl)N1.
What is the InChIKey of N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KBZGYYGFHPRKCH-DHFGEULSSA-N. The full InChI is InChI=1S/C22H20ClF5N2O3/c23-18-2-1-14(24)9-16(18)20-17(11(3-4-31)7-19(32)30-20)10-29-21(33)12-5-13(22(26,27)28)8-15(25)6-12/h1-2,5-6,8-9,11,17,20,31H,3-4,7,10H2,(H,29,33)(H,30,32)/t11-,17+,20-/m0/s1.
What are the key properties of N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 490.86 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4S)-2-(2-chloro-5-fluorophenyl)-4-(2-hydroxyethyl)-6-oxopiperidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176510364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).