1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride

C23H23ClF3N3O3S — CID 87251806

IUPAC1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22F3N3O3S.ClH/c24-23(25,26)15-3-1-5-18(13-15)32-17-7-9-22(10-8-17,20(30)31)14-16-4-2-6-19(28-16)29-21-27-11-12-33-21;/h1-6,11-13,17H,7-10,14H2,(H,30,31)(H,27,28,29);1H
InChIKeyCUZPKOJQNROUQM-UHFFFAOYSA-N
MW513.97 g/mol
LogP6.36
Rot. Bonds7

About 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride

1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 87251806) has the molecular formula C23H23ClF3N3O3S and a molecular weight of 513.97 g/mol. Its IUPAC name is 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID87251806
Molecular FormulaC23H23ClF3N3O3S
Molecular Weight513.97 g/mol
Exact Mass513.11
IUPAC Name1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22F3N3O3S.ClH/c24-23(25,26)15-3-1-5-18(13-15)32-17-7-9-22(10-8-17,20(30)31)14-16-4-2-6-19(28-16)29-21-27-11-12-33-21;/h1-6,11-13,17H,7-10,14H2,(H,30,31)(H,27,28,29);1H
InChIKeyCUZPKOJQNROUQM-UHFFFAOYSA-N
XLogP6.36
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride with MolForge

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Related Compounds

MK-5108
CID 24748204
4-(3-chloro-2-fluorophenoxy)-N-methoxy-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
CID 59152229
4-(3-Chlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 87251808
4-(2,3-Dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 87251834
4-[2-Fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 87251856
4-(3-Chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 87251857
4-(2,3-Difluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 87251859
1-[[4-Bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-(3-chloro-2-fluorophenoxy)cyclohexane-1-carboxylic acid;hydrochloride
CID 87251863
ethyl 4-(3-methoxybenzyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinecarboxylate
CID 16190422
4-[4-[2-[6-(Methylamino)pyridin-2-yl]ethoxy]phenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanoic acid
CID 9847321
2-[4-Methyl-3-[2-[5-methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]acetic acid
CID 23125427
4-(2,3-Dichlorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
CID 24853229

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride (CID 87251806) is 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is CUZPKOJQNROUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S.ClH/c24-23(25,26)15-3-1-5-18(13-15)32-17-7-9-22(10-8-17,20(30)31)14-16-4-2-6-19(28-16)29-21-27-11-12-33-21;/h1-6,11-13,17H,7-10,14H2,(H,30,31)(H,27,28,29);1H.
What are the key properties of 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride?
1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 513.97 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 87251806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).