4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid

C27H26ClF3N4O4S — CID 25049959

IUPAC4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(C(F)(F)F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C27H26ClF3N4O4S/c1-14(2)35-10-9-20-22(13-35)40-25(34-20)24(37)33-21-12-15(26(38)39)11-19(27(29,30)31)18(21)7-8-23(36)32-17-5-3-16(28)4-6-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)
InChIKeyJARYTXGULREKGW-UHFFFAOYSA-N
MW595.04 g/mol
LogP6.10
Rot. Bonds8

About 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid

4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 25049959) has the molecular formula C27H26ClF3N4O4S and a molecular weight of 595.04 g/mol. Its IUPAC name is 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID25049959
Molecular FormulaC27H26ClF3N4O4S
Molecular Weight595.04 g/mol
Exact Mass594.13
IUPAC Name4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(C(F)(F)F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C27H26ClF3N4O4S/c1-14(2)35-10-9-20-22(13-35)40-25(34-20)24(37)33-21-12-15(26(38)39)11-19(27(29,30)31)18(21)7-8-23(36)32-17-5-3-16(28)4-6-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)
InChIKeyJARYTXGULREKGW-UHFFFAOYSA-N
XLogP6.10
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.04
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid (CID 25049959) is 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid is CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(C(F)(F)F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1.
What is the InChIKey of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is JARYTXGULREKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O4S/c1-14(2)35-10-9-20-22(13-35)40-25(34-20)24(37)33-21-12-15(26(38)39)11-19(27(29,30)31)18(21)7-8-23(36)32-17-5-3-16(28)4-6-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,32,36)(H,33,37)(H,38,39).
What are the key properties of 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid?
4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 595.04 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 25049959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).