N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide

C21H29F3N2O4S — CID 146620233

IUPACN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)CC(F)(F)F)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H29F3N2O4S/c1-31(28,29)25-18-11-12-26(20(27)13-21(22,23)24)19(18)14-30-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,16-19,25H,7-14H2,1H3/t16?,17?,18-,19-/m0/s1
InChIKeyVVVKFIPSZQPOIP-BTRQGYIVSA-N
MW462.53 g/mol
LogP3.20
Rot. Bonds7

About N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 146620233) has the molecular formula C21H29F3N2O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID146620233
Molecular FormulaC21H29F3N2O4S
Molecular Weight462.53 g/mol
Exact Mass462.18
IUPAC NameN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)CC(F)(F)F)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H29F3N2O4S/c1-31(28,29)25-18-11-12-26(20(27)13-21(22,23)24)19(18)14-30-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,16-19,25H,7-14H2,1H3/t16?,17?,18-,19-/m0/s1
InChIKeyVVVKFIPSZQPOIP-BTRQGYIVSA-N
XLogP3.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tak-925
CID 130310079
US11098029, Example 67
CID 154622444
US11098029, Example 24
CID 154622501
methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622581
US11098029, Example 18
CID 155054606
US11098029, Example 25
CID 155054704
(8E,13R,15S,16R)-15-(dimethylsulfamoylamino)-13-methyl-11-oxo-10,18-dioxa-12-azatetracyclo[17.2.2.02,7.012,16]tricosa-2,4,6,8-tetraene
CID 168286689
methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162644870
methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate
CID 162676844
US10287305, Example 4
CID 130310087
US10287305, Example 182
CID 130310241
US10287305, Example 303
CID 130310345

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide (CID 146620233) is N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(C(=O)CC(F)(F)F)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is VVVKFIPSZQPOIP-BTRQGYIVSA-N. The full InChI is InChI=1S/C21H29F3N2O4S/c1-31(28,29)25-18-11-12-26(20(27)13-21(22,23)24)19(18)14-30-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,16-19,25H,7-14H2,1H3/t16?,17?,18-,19-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 462.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 146620233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).