N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide

C22H25Cl2N3O5 — CID 129206748

IUPACN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2c(Cl)cncc2Cl)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C22H25Cl2N3O5/c1-22(2)31-9-8-30-17(12-27-21(29)19-15(23)10-25-11-16(19)24)18(32-22)13-26-20(28)14-6-4-3-5-7-14/h3-7,10-11,17-18H,8-9,12-13H2,1-2H3,(H,26,28)(H,27,29)/t17-,18+/m1/s1
InChIKeyIPIMIGGUYBHJDA-MSOLQXFVSA-N
MW482.36 g/mol
LogP3.08
Rot. Bonds6

About N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide

N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide (PubChem CID 129206748) has the molecular formula C22H25Cl2N3O5 and a molecular weight of 482.36 g/mol. Its IUPAC name is N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide
PubChem CID129206748
Molecular FormulaC22H25Cl2N3O5
Molecular Weight482.36 g/mol
Exact Mass481.12
IUPAC NameN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2c(Cl)cncc2Cl)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C22H25Cl2N3O5/c1-22(2)31-9-8-30-17(12-27-21(29)19-15(23)10-25-11-16(19)24)18(32-22)13-26-20(28)14-6-4-3-5-7-14/h3-7,10-11,17-18H,8-9,12-13H2,1-2H3,(H,26,28)(H,27,29)/t17-,18+/m1/s1
InChIKeyIPIMIGGUYBHJDA-MSOLQXFVSA-N
XLogP3.08
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide?
The IUPAC name of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide (CID 129206748) is N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide is CC1(C)OCCO[C@H](CNC(=O)c2c(Cl)cncc2Cl)[C@H](CNC(=O)c2ccccc2)O1.
What is the InChIKey of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide?
The InChIKey is IPIMIGGUYBHJDA-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H25Cl2N3O5/c1-22(2)31-9-8-30-17(12-27-21(29)19-15(23)10-25-11-16(19)24)18(32-22)13-26-20(28)14-6-4-3-5-7-14/h3-7,10-11,17-18H,8-9,12-13H2,1-2H3,(H,26,28)(H,27,29)/t17-,18+/m1/s1.
What are the key properties of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide?
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide has a molecular weight of 482.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide is sourced from PubChem (CID 129206748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).