N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C22H38FN5O2 — CID 167348441

IUPACN-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(=O)N1CCN([C@@H]2C[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)CN(C)C2)CC1
InChIInChI=1S/C22H38FN5O2/c1-14-4-5-19(23)18-11-20(25-21(14)18)22(30)24-16-10-17(13-26(3)12-16)28-8-6-27(7-9-28)15(2)29/h14,16-21,25H,4-13H2,1-3H3,(H,24,30)/t14?,16-,17-,18?,19?,20?,21?/m1/s1
InChIKeyRSLSBSVQAFWBEA-LMEDNSDBSA-N
MW423.58 g/mol
LogP0.45
Rot. Bonds3

About N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167348441) has the molecular formula C22H38FN5O2 and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167348441
Molecular FormulaC22H38FN5O2
Molecular Weight423.58 g/mol
Exact Mass423.30
IUPAC NameN-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(=O)N1CCN([C@@H]2C[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)CN(C)C2)CC1
InChIInChI=1S/C22H38FN5O2/c1-14-4-5-19(23)18-11-20(25-21(14)18)22(30)24-16-10-17(13-26(3)12-16)28-8-6-27(7-9-28)15(2)29/h14,16-21,25H,4-13H2,1-3H3,(H,24,30)/t14?,16-,17-,18?,19?,20?,21?/m1/s1
InChIKeyRSLSBSVQAFWBEA-LMEDNSDBSA-N
XLogP0.45
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167348441) is N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC(=O)N1CCN([C@@H]2C[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)CN(C)C2)CC1.
What is the InChIKey of N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is RSLSBSVQAFWBEA-LMEDNSDBSA-N. The full InChI is InChI=1S/C22H38FN5O2/c1-14-4-5-19(23)18-11-20(25-21(14)18)22(30)24-16-10-17(13-26(3)12-16)28-8-6-27(7-9-28)15(2)29/h14,16-21,25H,4-13H2,1-3H3,(H,24,30)/t14?,16-,17-,18?,19?,20?,21?/m1/s1.
What are the key properties of N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167348441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).