trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C19H22F3NO4S — CID 97258880

IUPACtrans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CCO[C@]2(CCS(=O)(=O)C2)C1)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H22F3NO4S/c20-19(21,22)16-4-2-1-3-13(16)14-9-15(14)17(24)23-12-5-7-27-18(10-12)6-8-28(25,26)11-18/h1-4,12,14-15H,5-11H2,(H,23,24)/t12-,14+,15-,18-/m1/s1
InChIKeyMTJNPWLYNBWNDP-MJXUCMMTSA-N
MW417.45 g/mol
LogP2.66
Rot. Bonds3

About trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 97258880) has the molecular formula C19H22F3NO4S and a molecular weight of 417.45 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID97258880
Molecular FormulaC19H22F3NO4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Nametrans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CCO[C@]2(CCS(=O)(=O)C2)C1)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H22F3NO4S/c20-19(21,22)16-4-2-1-3-13(16)14-9-15(14)17(24)23-12-5-7-27-18(10-12)6-8-28(25,26)11-18/h1-4,12,14-15H,5-11H2,(H,23,24)/t12-,14+,15-,18-/m1/s1
InChIKeyMTJNPWLYNBWNDP-MJXUCMMTSA-N
XLogP2.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide
CID 97076593
4-[[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148433
N-(2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 86771251
cis-(1R,2S)-N'-acetyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 95907598
1-(3,5-dichlorophenyl)-3-[(5R,9S)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]urea
CID 99781045
trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 166315950
N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-methylquinoline-4-carboxamide
CID 99780999
2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide
CID 97258884
1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid
CID 124700304
cis-(1R,2S)-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 124829902
N-cyclopropyl-2-[[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]thiophene-3-carboxamide
CID 94828843
(2S)-2-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 99849440

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 97258880) is trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(N[C@@H]1CCO[C@]2(CCS(=O)(=O)C2)C1)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is MTJNPWLYNBWNDP-MJXUCMMTSA-N. The full InChI is InChI=1S/C19H22F3NO4S/c20-19(21,22)16-4-2-1-3-13(16)14-9-15(14)17(24)23-12-5-7-27-18(10-12)6-8-28(25,26)11-18/h1-4,12,14-15H,5-11H2,(H,23,24)/t12-,14+,15-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97258880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).