N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C16H28ClF2N3O3S — CID 119324839

IUPACN-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C16H27F2N3O3S.ClH/c17-16(18)25(23,24)21-7-5-11(6-8-21)10-19-15(22)14-9-12-3-1-2-4-13(12)20-14;/h11-14,16,20H,1-10H2,(H,19,22);1H
InChIKeyNXBQAHATTBCRTP-UHFFFAOYSA-N
MW415.93 g/mol
LogP1.71
Rot. Bonds5

About N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119324839) has the molecular formula C16H28ClF2N3O3S and a molecular weight of 415.93 g/mol. Its IUPAC name is N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119324839
Molecular FormulaC16H28ClF2N3O3S
Molecular Weight415.93 g/mol
Exact Mass415.15
IUPAC NameN-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C16H27F2N3O3S.ClH/c17-16(18)25(23,24)21-7-5-11(6-8-21)10-19-15(22)14-9-12-3-1-2-4-13(12)20-14;/h11-14,16,20H,1-10H2,(H,19,22);1H
InChIKeyNXBQAHATTBCRTP-UHFFFAOYSA-N
XLogP1.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119324843
N-[(4-hydroxycyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106135587
N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 115733923
N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119864183
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119865523
N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290994
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]acetamide
CID 119785758
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 84583924
(1S,3S,5S)-N-(cyclobutylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 131008534
N-(2-oxo-2-piperidin-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 75482001
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119870937
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119324839) is N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)C1CC2CCCCC2N1.
What is the InChIKey of N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is NXBQAHATTBCRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N3O3S.ClH/c17-16(18)25(23,24)21-7-5-11(6-8-21)10-19-15(22)14-9-12-3-1-2-4-13(12)20-14;/h11-14,16,20H,1-10H2,(H,19,22);1H.
What are the key properties of N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 415.93 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119324839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).