cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid

C21H27F3N4O2S — CID 146471994

About cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 146471994) has the molecular formula C21H27F3N4O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 146471994
• Molecular Formula: C21H27F3N4O2S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.18
• IUPAC Name: cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)CN(CC(C)C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1
• InChI: InChI=1S/C21H27F3N4O2S/c1-11(2)9-28(10-12(3)4)17-6-5-13(14-8-15(14)18(29)30)7-16(17)25-20-26-19(27-31-20)21(22,23)24/h5-7,11-12,14-15H,8-10H2,1-4H3,(H,29,30)(H,25,26,27)/t14-,15-/m1/s1
• InChIKey: VIKQSSGXBYYXOU-HUUCEWRRSA-N
• XLogP: 5.61
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 146471994) is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1.

What is the InChIKey of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is VIKQSSGXBYYXOU-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H27F3N4O2S/c1-11(2)9-28(10-12(3)4)17-6-5-13(14-8-15(14)18(29)30)7-16(17)25-20-26-19(27-31-20)21(22,23)24/h5-7,11-12,14-15H,8-10H2,1-4H3,(H,29,30)(H,25,26,27)/t14-,15-/m1/s1.

What are the key properties of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid?

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 456.53 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146471994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).