2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid

C24H21F3N4O6S2 — CID 87230928

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(C(F)(F)F)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1
InChIInChI=1S/C24H21F3N4O6S2/c25-24(26,27)14-8-9-16(15(11-14)20(34)13-5-1-2-6-13)29-22(35)31-23-30-17(12-19(32)33)21(38-23)39(36,37)18-7-3-4-10-28-18/h3-4,7-11,13H,1-2,5-6,12H2,(H,32,33)(H2,29,30,31,35)
InChIKeyDLTPCFTWDFFMEM-UHFFFAOYSA-N
MW582.58 g/mol
LogP5.03
Rot. Bonds8

About 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87230928) has the molecular formula C24H21F3N4O6S2 and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87230928
Molecular FormulaC24H21F3N4O6S2
Molecular Weight582.58 g/mol
Exact Mass582.09
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(C(F)(F)F)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1
InChIInChI=1S/C24H21F3N4O6S2/c25-24(26,27)14-8-9-16(15(11-14)20(34)13-5-1-2-6-13)29-22(35)31-23-30-17(12-19(32)33)21(38-23)39(36,37)18-7-3-4-10-28-18/h3-4,7-11,13H,1-2,5-6,12H2,(H,32,33)(H2,29,30,31,35)
InChIKeyDLTPCFTWDFFMEM-UHFFFAOYSA-N
XLogP5.03
TPSA155.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid (CID 87230928) is 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccc(C(F)(F)F)cc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DLTPCFTWDFFMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O6S2/c25-24(26,27)14-8-9-16(15(11-14)20(34)13-5-1-2-6-13)29-22(35)31-23-30-17(12-19(32)33)21(38-23)39(36,37)18-7-3-4-10-28-18/h3-4,7-11,13H,1-2,5-6,12H2,(H,32,33)(H2,29,30,31,35).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 582.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87230928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).