N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride

C24H33Cl2F3N4O3S — CID 169321220

IUPACN-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride
SMILESCc1cc(C2CCC(N3C[C@H](CNS(=O)(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.Cl
InChIInChI=1S/C24H32ClF3N4O3S.ClH/c1-16-11-23(30-31(16)2)18-5-9-20(10-6-18)32-14-22(13-29-36(33,34)24(26,27)28)35-15-21(32)12-17-3-7-19(25)8-4-17;/h3-4,7-8,11,18,20-22,29H,5-6,9-10,12-15H2,1-2H3;1H/t18?,20?,21-,22-;/m0./s1
InChIKeyNJZZJZJRUWXLSC-MXFXHJIRSA-N
MW585.52 g/mol
LogP4.58
Rot. Bonds7

About N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride

N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride (PubChem CID 169321220) has the molecular formula C24H33Cl2F3N4O3S and a molecular weight of 585.52 g/mol. Its IUPAC name is N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride
PubChem CID169321220
Molecular FormulaC24H33Cl2F3N4O3S
Molecular Weight585.52 g/mol
Exact Mass584.16
IUPAC NameN-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride
SMILESCc1cc(C2CCC(N3C[C@H](CNS(=O)(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.Cl
InChIInChI=1S/C24H32ClF3N4O3S.ClH/c1-16-11-23(30-31(16)2)18-5-9-20(10-6-18)32-14-22(13-29-36(33,34)24(26,27)28)35-15-21(32)12-17-3-7-19(25)8-4-17;/h3-4,7-8,11,18,20-22,29H,5-6,9-10,12-15H2,1-2H3;1H/t18?,20?,21-,22-;/m0./s1
InChIKeyNJZZJZJRUWXLSC-MXFXHJIRSA-N
XLogP4.58
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride?
The IUPAC name of N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride (CID 169321220) is N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride?
The canonical SMILES for N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride is Cc1cc(C2CCC(N3C[C@H](CNS(=O)(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.Cl.
What is the InChIKey of N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride?
The InChIKey is NJZZJZJRUWXLSC-MXFXHJIRSA-N. The full InChI is InChI=1S/C24H32ClF3N4O3S.ClH/c1-16-11-23(30-31(16)2)18-5-9-20(10-6-18)32-14-22(13-29-36(33,34)24(26,27)28)35-15-21(32)12-17-3-7-19(25)8-4-17;/h3-4,7-8,11,18,20-22,29H,5-6,9-10,12-15H2,1-2H3;1H/t18?,20?,21-,22-;/m0./s1.
What are the key properties of N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride?
N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride has a molecular weight of 585.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride is sourced from PubChem (CID 169321220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).