1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

C22H30FN3O2 — CID 119289725

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2CC3CCCCC3N2)CC1
InChIInChI=1S/C22H30FN3O2/c23-18-7-5-15(6-8-18)14-24-21(27)16-9-11-26(12-10-16)22(28)20-13-17-3-1-2-4-19(17)25-20/h5-8,16-17,19-20,25H,1-4,9-14H2,(H,24,27)
InChIKeyNYMBMWGUFVEDLF-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.60
Rot. Bonds4

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 119289725) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID119289725
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2CC3CCCCC3N2)CC1
InChIInChI=1S/C22H30FN3O2/c23-18-7-5-15(6-8-18)14-24-21(27)16-9-11-26(12-10-16)22(28)20-13-17-3-1-2-4-19(17)25-20/h5-8,16-17,19-20,25H,1-4,9-14H2,(H,24,27)
InChIKeyNYMBMWGUFVEDLF-UHFFFAOYSA-N
XLogP2.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119326399
1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 98786326
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119836209
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-butylpiperidine-4-carboxamide;hydrochloride
CID 119289702
N-[(4-fluorophenyl)methyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
CID 113004216
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
N-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275113
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119876083
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 119316312
N-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119270124
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119886346

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (CID 119289725) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2CC3CCCCC3N2)CC1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is NYMBMWGUFVEDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c23-18-7-5-15(6-8-18)14-24-21(27)16-9-11-26(12-10-16)22(28)20-13-17-3-1-2-4-19(17)25-20/h5-8,16-17,19-20,25H,1-4,9-14H2,(H,24,27).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 387.50 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 119289725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).