2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol

C45H61BrF6N8O9S4 — CID 161339163

IUPAC2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
SMILESC[C@H]1CCCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1.C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(CO)C(F)(F)F)cc1.OCC(O)(c1cnc(Br)nc1)C(F)(F)F
InChIInChI=1S/C23H30F3N3O5S2.C15H25N3O2S2.C7H6BrF3N2O2/c1-17-15-34-11-10-27(17)13-20-14-28(36(32,33)21-3-2-12-35-21)8-9-29(20)19-6-4-18(5-7-19)22(31,16-30)23(24,25)26;1-13-5-2-3-8-17(13)11-14-12-18(9-7-16-14)22(19,20)15-6-4-10-21-15;8-5-12-1-4(2-13-5)6(15,3-14)7(9,10)11/h2-7,12,17,20,30-31H,8-11,13-16H2,1H3;4,6,10,13-14,16H,2-3,5,7-9,11-12H2,1H3;1-2,14-15H,3H2/t17-,20-,22?;13-,14-;/m00./s1
InChIKeyVMKZGVCOXRHJBO-QQXNIDHRSA-N
MW1180.19 g/mol
LogP4.66
Rot. Bonds13

About 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol

2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol (PubChem CID 161339163) has the molecular formula C45H61BrF6N8O9S4 and a molecular weight of 1180.19 g/mol. Its IUPAC name is 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol.

Molecular Properties

Compound Name2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
PubChem CID161339163
Molecular FormulaC45H61BrF6N8O9S4
Molecular Weight1180.19 g/mol
Exact Mass1178.25
IUPAC Name2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
SMILESC[C@H]1CCCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1.C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(CO)C(F)(F)F)cc1.OCC(O)(c1cnc(Br)nc1)C(F)(F)F
InChIInChI=1S/C23H30F3N3O5S2.C15H25N3O2S2.C7H6BrF3N2O2/c1-17-15-34-11-10-27(17)13-20-14-28(36(32,33)21-3-2-12-35-21)8-9-29(20)19-6-4-18(5-7-19)22(31,16-30)23(24,25)26;1-13-5-2-3-8-17(13)11-14-12-18(9-7-16-14)22(19,20)15-6-4-10-21-15;8-5-12-1-4(2-13-5)6(15,3-14)7(9,10)11/h2-7,12,17,20,30-31H,8-11,13-16H2,1H3;4,6,10,13-14,16H,2-3,5,7-9,11-12H2,1H3;1-2,14-15H,3H2/t17-,20-,22?;13-,14-;/m00./s1
InChIKeyVMKZGVCOXRHJBO-QQXNIDHRSA-N
XLogP4.66
TPSA212.44 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.19
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932571
2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582390
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403
2-[2-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 56932572
(2R)-2-[4-[(2S)-2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66583400
2-[(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87059040
(3S)-3-methyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 66583431
2-[4-[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 77148383
1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
CID 87058566
2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide
CID 70659649
2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde
CID 88878852
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
The IUPAC name of 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol (CID 161339163) is 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol.
What is the SMILES notation for 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
The canonical SMILES for 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol is C[C@H]1CCCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1.C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(CO)C(F)(F)F)cc1.OCC(O)(c1cnc(Br)nc1)C(F)(F)F.
What is the InChIKey of 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
The InChIKey is VMKZGVCOXRHJBO-QQXNIDHRSA-N. The full InChI is InChI=1S/C23H30F3N3O5S2.C15H25N3O2S2.C7H6BrF3N2O2/c1-17-15-34-11-10-27(17)13-20-14-28(36(32,33)21-3-2-12-35-21)8-9-29(20)19-6-4-18(5-7-19)22(31,16-30)23(24,25)26;1-13-5-2-3-8-17(13)11-14-12-18(9-7-16-14)22(19,20)15-6-4-10-21-15;8-5-12-1-4(2-13-5)6(15,3-14)7(9,10)11/h2-7,12,17,20,30-31H,8-11,13-16H2,1H3;4,6,10,13-14,16H,2-3,5,7-9,11-12H2,1H3;1-2,14-15H,3H2/t17-,20-,22?;13-,14-;/m00./s1.
What are the key properties of 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol has a molecular weight of 1180.19 g/mol, XLogP of 4.66, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopyrimidin-5-yl)-3,3,3-trifluoropropane-1,2-diol;(3S)-3-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-thiophen-2-ylsulfonylpiperazine;3,3,3-trifluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propane-1,2-diol is sourced from PubChem (CID 161339163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).