1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol

C22H29F3N4O3S — CID 71108735

IUPAC1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESCC1CN(C2CCC(n3ccnc3)C2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N4O3S/c1-16-14-27(18-5-6-19(13-18)28-10-9-26-15-28)11-12-29(16)33(31,32)20-7-3-17(4-8-20)21(2,30)22(23,24)25/h3-4,7-10,15-16,18-19,30H,5-6,11-14H2,1-2H3
InChIKeyVHVKEPGPHRERHX-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.14
Rot. Bonds5

About 1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol (PubChem CID 71108735) has the molecular formula C22H29F3N4O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
PubChem CID71108735
Molecular FormulaC22H29F3N4O3S
Molecular Weight486.56 g/mol
Exact Mass486.19
IUPAC Name1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESCC1CN(C2CCC(n3ccnc3)C2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N4O3S/c1-16-14-27(18-5-6-19(13-18)28-10-9-26-15-28)11-12-29(16)33(31,32)20-7-3-17(4-8-20)21(2,30)22(23,24)25/h3-4,7-10,15-16,18-19,30H,5-6,11-14H2,1-2H3
InChIKeyVHVKEPGPHRERHX-UHFFFAOYSA-N
XLogP3.14
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2R)-4-(2,2-difluoro-2-pyridin-4-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
CID 11191097
2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
CID 56667805
(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
CID 23648604
4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
CID 58925887
4-[1-[[(3R)-3-methyl-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]pyridine-2-carboxamide
CID 59701152
1,1,1-trifluoro-2-[4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]propan-2-ol
CID 11501806
1,1,1-trifluoro-2-(4-piperidin-1-ylsulfonylphenyl)propan-2-ol
CID 11681587
2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 115312519
4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
CID 79941038
(2-methyl-3-pyridinyl)-[(3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161359
6-(4-cyclopropyl-2-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 162630443
[(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 167986877

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol (CID 71108735) is 1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol is CC1CN(C2CCC(n3ccnc3)C2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
The InChIKey is VHVKEPGPHRERHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O3S/c1-16-14-27(18-5-6-19(13-18)28-10-9-26-15-28)11-12-29(16)33(31,32)20-7-3-17(4-8-20)21(2,30)22(23,24)25/h3-4,7-10,15-16,18-19,30H,5-6,11-14H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol has a molecular weight of 486.56 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[4-(3-imidazol-1-ylcyclopentyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 71108735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).