2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid

C23H21F3N4O4S — CID 25107299

IUPAC2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid
SMILESO=C(O)COC1(c2ncc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)s2)CCCC1
InChIInChI=1S/C23H21F3N4O4S/c24-23(25,26)15-4-3-5-16(10-15)29-21(33)30-18-7-6-14(11-27-18)17-12-28-20(35-17)22(8-1-2-9-22)34-13-19(31)32/h3-7,10-12H,1-2,8-9,13H2,(H,31,32)(H2,27,29,30,33)
InChIKeyFWMQLNYZTTUMPY-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.74
Rot. Bonds7

About 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid

2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid (PubChem CID 25107299) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid
PubChem CID25107299
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC Name2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid
SMILESO=C(O)COC1(c2ncc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)s2)CCCC1
InChIInChI=1S/C23H21F3N4O4S/c24-23(25,26)15-4-3-5-16(10-15)29-21(33)30-18-7-6-14(11-27-18)17-12-28-20(35-17)22(8-1-2-9-22)34-13-19(31)32/h3-7,10-12H,1-2,8-9,13H2,(H,31,32)(H2,27,29,30,33)
InChIKeyFWMQLNYZTTUMPY-UHFFFAOYSA-N
XLogP5.74
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid with MolForge

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Related Compounds

2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid
CID 25106236
1-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3-phenylurea
CID 68720870
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea
CID 68720508
methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 142715437
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
CID 25107117
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 56928644
1-[4-[2-(1-hydroxycyclopentyl)-4-methyl-1,3-thiazol-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68749284
trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69239536
[1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate
CID 87749384
1-(3-methoxyphenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 2814321

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid?
The IUPAC name of 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid (CID 25107299) is 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid.
What is the SMILES notation for 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid?
The canonical SMILES for 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid is O=C(O)COC1(c2ncc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)s2)CCCC1.
What is the InChIKey of 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid?
The InChIKey is FWMQLNYZTTUMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c24-23(25,26)15-4-3-5-16(10-15)29-21(33)30-18-7-6-14(11-27-18)17-12-28-20(35-17)22(8-1-2-9-22)34-13-19(31)32/h3-7,10-12H,1-2,8-9,13H2,(H,31,32)(H2,27,29,30,33).
What are the key properties of 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid?
2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid has a molecular weight of 506.51 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid is sourced from PubChem (CID 25107299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).