1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

C32H35F3N6O4S — CID 59415998

About 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59415998) has the molecular formula C32H35F3N6O4S and a molecular weight of 656.73 g/mol. Its IUPAC name is 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59415998
• Molecular Formula: C32H35F3N6O4S
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.24
• IUPAC Name: 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3[C@@H]2CCCN(CC(C)(C)C)C2)cn1
• InChI: InChI=1S/C32H35F3N6O4S/c1-5-36-30(45)39-26-12-20(28-38-25(16-46-28)32(33,34)35)22(13-37-26)18-8-9-24-21(11-18)27(42)23(29(43)44)15-41(24)19-7-6-10-40(14-19)17-31(2,3)4/h8-9,11-13,15-16,19H,5-7,10,14,17H2,1-4H3,(H,43,44)(H2,36,37,39,45)/t19-/m1/s1
• InChIKey: JBVUBAJTSZPCNN-LJQANCHMSA-N
• XLogP: 6.73
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (CID 59415998) is 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3[C@@H]2CCCN(CC(C)(C)C)C2)cn1.

What is the InChIKey of 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JBVUBAJTSZPCNN-LJQANCHMSA-N. The full InChI is InChI=1S/C32H35F3N6O4S/c1-5-36-30(45)39-26-12-20(28-38-25(16-46-28)32(33,34)35)22(13-37-26)18-8-9-24-21(11-18)27(42)23(29(43)44)15-41(24)19-7-6-10-40(14-19)17-31(2,3)4/h8-9,11-13,15-16,19H,5-7,10,14,17H2,1-4H3,(H,43,44)(H2,36,37,39,45)/t19-/m1/s1.

What are the key properties of 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 656.73 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59415998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).