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

C24H25F3N4O3S — CID 71003719

IUPAC4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C24H25F3N4O3S/c1-13-9-17(30-20(10-13)31-19-11-16(7-8-28-19)24(25,26)27)18-12-29-22(35-18)23(2,34)15-5-3-14(4-6-15)21(32)33/h7-12,14-15,34H,3-6H2,1-2H3,(H,32,33)(H,28,30,31)
InChIKeyNUDGVKYYZYAOMP-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.77
Rot. Bonds6

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

4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 71003719) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID71003719
Molecular FormulaC24H25F3N4O3S
Molecular Weight506.55 g/mol
Exact Mass506.16
IUPAC Name4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C24H25F3N4O3S/c1-13-9-17(30-20(10-13)31-19-11-16(7-8-28-19)24(25,26)27)18-12-29-22(35-18)23(2,34)15-5-3-14(4-6-15)21(32)33/h7-12,14-15,34H,3-6H2,1-2H3,(H,32,33)(H,28,30,31)
InChIKeyNUDGVKYYZYAOMP-UHFFFAOYSA-N
XLogP5.77
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (CID 71003719) is 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is NUDGVKYYZYAOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-13-9-17(30-20(10-13)31-19-11-16(7-8-28-19)24(25,26)27)18-12-29-22(35-18)23(2,34)15-5-3-14(4-6-15)21(32)33/h7-12,14-15,34H,3-6H2,1-2H3,(H,32,33)(H,28,30,31).
What are the key properties of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 506.55 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71003719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).