N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C23H34F2N2O4S — CID 148985996

IUPACN-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCCCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H34F2N2O4S/c1-3-5-23(28)27-13-4-6-21(26-32(2,29)30)22(27)15-31-18-10-7-16(8-11-18)19-12-9-17(24)14-20(19)25/h9,12,14,16,18,21-22,26H,3-8,10-11,13,15H2,1-2H3/t16?,18?,21-,22-/m0/s1
InChIKeyPWRHWLCXIQKDTP-ACQPOBLQSA-N
MW472.60 g/mol
LogP3.72
Rot. Bonds8

About N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 148985996) has the molecular formula C23H34F2N2O4S and a molecular weight of 472.60 g/mol. Its IUPAC name is N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID148985996
Molecular FormulaC23H34F2N2O4S
Molecular Weight472.60 g/mol
Exact Mass472.22
IUPAC NameN-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCCCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H34F2N2O4S/c1-3-5-23(28)27-13-4-6-21(26-32(2,29)30)22(27)15-31-18-10-7-16(8-11-18)19-12-9-17(24)14-20(19)25/h9,12,14,16,18,21-22,26H,3-8,10-11,13,15H2,1-2H3/t16?,18?,21-,22-/m0/s1
InChIKeyPWRHWLCXIQKDTP-ACQPOBLQSA-N
XLogP3.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 148985996) is N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CCCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is PWRHWLCXIQKDTP-ACQPOBLQSA-N. The full InChI is InChI=1S/C23H34F2N2O4S/c1-3-5-23(28)27-13-4-6-21(26-32(2,29)30)22(27)15-31-18-10-7-16(8-11-18)19-12-9-17(24)14-20(19)25/h9,12,14,16,18,21-22,26H,3-8,10-11,13,15H2,1-2H3/t16?,18?,21-,22-/m0/s1.
What are the key properties of N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 472.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 148985996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).