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

C23H29F3N4O2S — CID 126722450

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

cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 126722450) has the molecular formula C23H29F3N4O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[cyclohexyl(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-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 126722450
• Molecular Formula: C23H29F3N4O2S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.20
• IUPAC Name: cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)CN(c1ccc([C@H]2C[C@H]2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1
• InChI: InChI=1S/C23H29F3N4O2S/c1-13(2)12-30(15-6-4-3-5-7-15)19-9-8-14(16-11-17(16)20(31)32)10-18(19)27-22-28-21(29-33-22)23(24,25)26/h8-10,13,15-17H,3-7,11-12H2,1-2H3,(H,31,32)(H,27,28,29)/t16-,17-/m1/s1
• InChIKey: NXZKEHFQEXBLSD-IAGOWNOFSA-N
• XLogP: 6.28
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(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-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 126722450) is cis-(1R,2S)-2-[4-[cyclohexyl(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-[cyclohexyl(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-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(c1ccc([C@H]2C[C@H]2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1.

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

The InChIKey is NXZKEHFQEXBLSD-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H29F3N4O2S/c1-13(2)12-30(15-6-4-3-5-7-15)19-9-8-14(16-11-17(16)20(31)32)10-18(19)27-22-28-21(29-33-22)23(24,25)26/h8-10,13,15-17H,3-7,11-12H2,1-2H3,(H,31,32)(H,27,28,29)/t16-,17-/m1/s1.

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

cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 482.57 g/mol, XLogP of 6.28, 8 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-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 126722450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).