4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C26H26ClFN4O3 — CID 118045650

IUPAC4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCN1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O
InChIInChI=1S/C26H26ClFN4O3/c1-32-8-7-15(12-24(32)34)18-10-21(25(29)30-13-18)16-5-6-20(22(28)11-16)26(35)31-23(14-33)17-3-2-4-19(27)9-17/h2-6,9-11,13,15,23,33H,7-8,12,14H2,1H3,(H2,29,30)(H,31,35)/t15-,23+/m0/s1
InChIKeyQPFNXFHQWKPHCC-NPMXOYFQSA-N
MW496.97 g/mol
LogP3.92
Rot. Bonds6

About 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045650) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045650
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCN1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O
InChIInChI=1S/C26H26ClFN4O3/c1-32-8-7-15(12-24(32)34)18-10-21(25(29)30-13-18)16-5-6-20(22(28)11-16)26(35)31-23(14-33)17-3-2-4-19(27)9-17/h2-6,9-11,13,15,23,33H,7-8,12,14H2,1H3,(H2,29,30)(H,31,35)/t15-,23+/m0/s1
InChIKeyQPFNXFHQWKPHCC-NPMXOYFQSA-N
XLogP3.92
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045650) is 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is CN1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O.
What is the InChIKey of 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is QPFNXFHQWKPHCC-NPMXOYFQSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c1-32-8-7-15(12-24(32)34)18-10-21(25(29)30-13-18)16-5-6-20(22(28)11-16)26(35)31-23(14-33)17-3-2-4-19(27)9-17/h2-6,9-11,13,15,23,33H,7-8,12,14H2,1H3,(H2,29,30)(H,31,35)/t15-,23+/m0/s1.
What are the key properties of 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 496.97 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).