[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone

C24H21Cl2F8N3O5S — CID 121303426

IUPAC[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1nc(C(=O)N2C[C@H](O)C[C@H](O)C2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C24H21Cl2F8N3O5S/c1-9-5-21(27,28)8-37(9)19(40)16-17(43-18(35-16)20(41)36-6-10(38)4-11(39)7-36)12-2-3-13(15(26)14(12)25)22(42,23(29,30)31)24(32,33)34/h2-3,9-11,38-39,42H,4-8H2,1H3/t9-,10-,11+/m0/s1
InChIKeyUDVVEEZBUNKBJS-GARJFASQSA-N
MW686.40 g/mol
LogP4.87
Rot. Bonds4

About [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone

[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone (PubChem CID 121303426) has the molecular formula C24H21Cl2F8N3O5S and a molecular weight of 686.40 g/mol. Its IUPAC name is [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone
PubChem CID121303426
Molecular FormulaC24H21Cl2F8N3O5S
Molecular Weight686.40 g/mol
Exact Mass685.05
IUPAC Name[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1nc(C(=O)N2C[C@H](O)C[C@H](O)C2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C24H21Cl2F8N3O5S/c1-9-5-21(27,28)8-37(9)19(40)16-17(43-18(35-16)20(41)36-6-10(38)4-11(39)7-36)12-2-3-13(15(26)14(12)25)22(42,23(29,30)31)24(32,33)34/h2-3,9-11,38-39,42H,4-8H2,1H3/t9-,10-,11+/m0/s1
InChIKeyUDVVEEZBUNKBJS-GARJFASQSA-N
XLogP4.87
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.40
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone (CID 121303426) is [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone is C[C@H]1CC(F)(F)CN1C(=O)c1nc(C(=O)N2C[C@H](O)C[C@H](O)C2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is UDVVEEZBUNKBJS-GARJFASQSA-N. The full InChI is InChI=1S/C24H21Cl2F8N3O5S/c1-9-5-21(27,28)8-37(9)19(40)16-17(43-18(35-16)20(41)36-6-10(38)4-11(39)7-36)12-2-3-13(15(26)14(12)25)22(42,23(29,30)31)24(32,33)34/h2-3,9-11,38-39,42H,4-8H2,1H3/t9-,10-,11+/m0/s1.
What are the key properties of [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone?
[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 686.40 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(3S,5R)-3,5-dihydroxypiperidine-1-carbonyl]-1,3-thiazol-4-yl]-[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 121303426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).