4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide

C26H27FN4O2 — CID 118045776

IUPAC4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2cc([C@H]3CCN(C)C(=O)C3)cnc2N)cc1F)c1ccccc1
InChIInChI=1S/C26H27FN4O2/c1-16(17-6-4-3-5-7-17)30-26(33)21-9-8-19(13-23(21)27)22-12-20(15-29-25(22)28)18-10-11-31(2)24(32)14-18/h3-9,12-13,15-16,18H,10-11,14H2,1-2H3,(H2,28,29)(H,30,33)/t16-,18+/m1/s1
InChIKeyCTAWRJUYONFHGO-AEFFLSMTSA-N
MW446.53 g/mol
LogP4.30
Rot. Bonds5

About 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide

4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 118045776) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
PubChem CID118045776
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2cc([C@H]3CCN(C)C(=O)C3)cnc2N)cc1F)c1ccccc1
InChIInChI=1S/C26H27FN4O2/c1-16(17-6-4-3-5-7-17)30-26(33)21-9-8-19(13-23(21)27)22-12-20(15-29-25(22)28)18-10-11-31(2)24(32)14-18/h3-9,12-13,15-16,18H,10-11,14H2,1-2H3,(H2,28,29)(H,30,33)/t16-,18+/m1/s1
InChIKeyCTAWRJUYONFHGO-AEFFLSMTSA-N
XLogP4.30
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide (CID 118045776) is 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide is C[C@@H](NC(=O)c1ccc(-c2cc([C@H]3CCN(C)C(=O)C3)cnc2N)cc1F)c1ccccc1.
What is the InChIKey of 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is CTAWRJUYONFHGO-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-16(17-6-4-3-5-7-17)30-26(33)21-9-8-19(13-23(21)27)22-12-20(15-29-25(22)28)18-10-11-31(2)24(32)14-18/h3-9,12-13,15-16,18H,10-11,14H2,1-2H3,(H2,28,29)(H,30,33)/t16-,18+/m1/s1.
What are the key properties of 4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide?
4-[2-amino-5-[(4S)-1-methyl-2-oxopiperidin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 446.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 118045776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).