4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C21H36FN3O — CID 152933667

IUPAC4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)N[C@H]3CCC[C@H](C4CCNCC4)C3)NC12
InChIInChI=1S/C21H36FN3O/c1-13-5-6-18(22)17-12-19(25-20(13)17)21(26)24-16-4-2-3-15(11-16)14-7-9-23-10-8-14/h13-20,23,25H,2-12H2,1H3,(H,24,26)/t13?,15-,16-,17?,18?,19?,20?/m0/s1
InChIKeyWHAWPUWSXZRRNL-QPQVBTQVSA-N
MW365.54 g/mol
LogP2.78
Rot. Bonds3

About 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 152933667) has the molecular formula C21H36FN3O and a molecular weight of 365.54 g/mol. Its IUPAC name is 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID152933667
Molecular FormulaC21H36FN3O
Molecular Weight365.54 g/mol
Exact Mass365.28
IUPAC Name4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)N[C@H]3CCC[C@H](C4CCNCC4)C3)NC12
InChIInChI=1S/C21H36FN3O/c1-13-5-6-18(22)17-12-19(25-20(13)17)21(26)24-16-4-2-3-15(11-16)14-7-9-23-10-8-14/h13-20,23,25H,2-12H2,1H3,(H,24,26)/t13?,15-,16-,17?,18?,19?,20?/m0/s1
InChIKeyWHAWPUWSXZRRNL-QPQVBTQVSA-N
XLogP2.78
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380448
4-fluoro-7-methyl-N-[3-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348507
N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147183732
4-fluoro-7-methyl-N-[3-(1,3,4-oxadiazolidin-2-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380578
4-fluoro-N-[3-[5-(hydroxymethyl)-1,3,4-thiadiazolidin-2-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380415
N-[3-(5-amino-1,3,4-oxadiazolidin-2-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147862736
4-fluoro-7-methyl-N-[3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380412
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-yl)-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 153043187
N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348541
N-[(1R,3R)-3-(3-acetamidopyrrolidin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380446
N-[(1R,3R)-3-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348662
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-8-yl)-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 149101567

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 152933667) is 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCC(F)C2CC(C(=O)N[C@H]3CCC[C@H](C4CCNCC4)C3)NC12.
What is the InChIKey of 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is WHAWPUWSXZRRNL-QPQVBTQVSA-N. The full InChI is InChI=1S/C21H36FN3O/c1-13-5-6-18(22)17-12-19(25-20(13)17)21(26)24-16-4-2-3-15(11-16)14-7-9-23-10-8-14/h13-20,23,25H,2-12H2,1H3,(H,24,26)/t13?,15-,16-,17?,18?,19?,20?/m0/s1.
What are the key properties of 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 365.54 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 152933667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).