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

C25H27F3N4O3S — CID 90092294

IUPACcis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)C[C@@H](C(C)(O)c2ncc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CC[C@@H]1C(=O)O
InChIInChI=1S/C25H27F3N4O3S/c1-23(2)12-15(7-8-16(23)21(33)34)24(3,35)22-30-13-18(36-22)17-5-4-6-19(31-17)32-20-11-14(9-10-29-20)25(26,27)28/h4-6,9-11,13,15-16,35H,7-8,12H2,1-3H3,(H,33,34)(H,29,31,32)/t15-,16+,24?/m0/s1
InChIKeyXEURJUIQGGAQDS-CAFRZEFWSA-N
MW520.58 g/mol
LogP6.10
Rot. Bonds6

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

cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 90092294) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID90092294
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC Namecis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)C[C@@H](C(C)(O)c2ncc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CC[C@@H]1C(=O)O
InChIInChI=1S/C25H27F3N4O3S/c1-23(2)12-15(7-8-16(23)21(33)34)24(3,35)22-30-13-18(36-22)17-5-4-6-19(31-17)32-20-11-14(9-10-29-20)25(26,27)28/h4-6,9-11,13,15-16,35H,7-8,12H2,1-3H3,(H,33,34)(H,29,31,32)/t15-,16+,24?/m0/s1
InChIKeyXEURJUIQGGAQDS-CAFRZEFWSA-N
XLogP6.10
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,4S)-4-[1-hydroxy-1-[5-[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 cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 90092294) is cis-(1S,4S)-4-[1-hydroxy-1-[5-[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 cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid is CC1(C)C[C@@H](C(C)(O)c2ncc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is XEURJUIQGGAQDS-CAFRZEFWSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-23(2)12-15(7-8-16(23)21(33)34)24(3,35)22-30-13-18(36-22)17-5-4-6-19(31-17)32-20-11-14(9-10-29-20)25(26,27)28/h4-6,9-11,13,15-16,35H,7-8,12H2,1-3H3,(H,33,34)(H,29,31,32)/t15-,16+,24?/m0/s1.
What are the key properties of cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
cis-(1S,4S)-4-[1-hydroxy-1-[5-[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 520.58 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4S)-4-[1-hydroxy-1-[5-[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 90092294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).