trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid

C26H29F3N4O3S — CID 90092531

IUPACtrans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(C)(O)[C@@H]3CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C26H29F3N4O3S/c1-14-9-18(32-21(10-14)33-20-11-15(7-8-30-20)26(27,28)29)19-13-31-23(37-19)25(4,36)16-5-6-17(22(34)35)24(2,3)12-16/h7-11,13,16-17,36H,5-6,12H2,1-4H3,(H,34,35)(H,30,32,33)/t16-,17-,25?/m1/s1
InChIKeyJXVGCNWOYTZRNU-AHRYMNIKSA-N
MW534.60 g/mol
LogP6.41
Rot. Bonds6

About trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid

trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 90092531) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID90092531
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Nametrans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(C)(O)[C@@H]3CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C26H29F3N4O3S/c1-14-9-18(32-21(10-14)33-20-11-15(7-8-30-20)26(27,28)29)19-13-31-23(37-19)25(4,36)16-5-6-17(22(34)35)24(2,3)12-16/h7-11,13,16-17,36H,5-6,12H2,1-4H3,(H,34,35)(H,30,32,33)/t16-,17-,25?/m1/s1
InChIKeyJXVGCNWOYTZRNU-AHRYMNIKSA-N
XLogP6.41
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 90092531) is trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(C)(O)[C@@H]3CC[C@H](C(=O)O)C(C)(C)C3)s2)c1.
What is the InChIKey of trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is JXVGCNWOYTZRNU-AHRYMNIKSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-14-9-18(32-21(10-14)33-20-11-15(7-8-30-20)26(27,28)29)19-13-31-23(37-19)25(4,36)16-5-6-17(22(34)35)24(2,3)12-16/h7-11,13,16-17,36H,5-6,12H2,1-4H3,(H,34,35)(H,30,32,33)/t16-,17-,25?/m1/s1.
What are the key properties of trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 534.60 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 90092531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).