trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

C45H40ClF5N6O6S2 — CID 91112229

IUPACtrans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1C1C[C@H](Oc2cccc(C(F)(F)F)c2F)CC[C@@]1(Cc1cccc(Nc2nccs2)n1)C(=O)O
InChIInChI=1S/C45H40ClF5N6O6S2/c46-32-8-4-10-34(38(32)48)63-28-14-16-44(40(60)61,24-26-6-2-12-36(55-26)57-42-53-18-20-65-42)31(22-28)30-21-27(62-33-9-3-7-29(37(33)47)45(49,50)51)13-15-43(30,39(58)59)23-25-5-1-11-35(54-25)56-41-52-17-19-64-41/h1-12,17-20,27-28,30-31H,13-16,21-24H2,(H,58,59)(H,60,61)(H,52,54,56)(H,53,55,57)/t27-,28-,30?,31?,43+,44+/m1/s1
InChIKeyGOUHEWDRXWIQOO-DWCXBIENSA-N
MW955.43 g/mol
LogP11.25
Rot. Bonds15

About trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 91112229) has the molecular formula C45H40ClF5N6O6S2 and a molecular weight of 955.43 g/mol. Its IUPAC name is trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
PubChem CID91112229
Molecular FormulaC45H40ClF5N6O6S2
Molecular Weight955.43 g/mol
Exact Mass954.21
IUPAC Nametrans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1C1C[C@H](Oc2cccc(C(F)(F)F)c2F)CC[C@@]1(Cc1cccc(Nc2nccs2)n1)C(=O)O
InChIInChI=1S/C45H40ClF5N6O6S2/c46-32-8-4-10-34(38(32)48)63-28-14-16-44(40(60)61,24-26-6-2-12-36(55-26)57-42-53-18-20-65-42)31(22-28)30-21-27(62-33-9-3-7-29(37(33)47)45(49,50)51)13-15-43(30,39(58)59)23-25-5-1-11-35(54-25)56-41-52-17-19-64-41/h1-12,17-20,27-28,30-31H,13-16,21-24H2,(H,58,59)(H,60,61)(H,52,54,56)(H,53,55,57)/t27-,28-,30?,31?,43+,44+/m1/s1
InChIKeyGOUHEWDRXWIQOO-DWCXBIENSA-N
XLogP11.25
TPSA168.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.43
LogP ≤ 511.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (CID 91112229) is trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1C1C[C@H](Oc2cccc(C(F)(F)F)c2F)CC[C@@]1(Cc1cccc(Nc2nccs2)n1)C(=O)O.
What is the InChIKey of trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GOUHEWDRXWIQOO-DWCXBIENSA-N. The full InChI is InChI=1S/C45H40ClF5N6O6S2/c46-32-8-4-10-34(38(32)48)63-28-14-16-44(40(60)61,24-26-6-2-12-36(55-26)57-42-53-18-20-65-42)31(22-28)30-21-27(62-33-9-3-7-29(37(33)47)45(49,50)51)13-15-43(30,39(58)59)23-25-5-1-11-35(54-25)56-41-52-17-19-64-41/h1-12,17-20,27-28,30-31H,13-16,21-24H2,(H,58,59)(H,60,61)(H,52,54,56)(H,53,55,57)/t27-,28-,30?,31?,43+,44+/m1/s1.
What are the key properties of trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 955.43 g/mol, XLogP of 11.25, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-2-[(2S,5R)-2-carboxy-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91112229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).