2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid

C29H37F6N7O5S — CID 146217636

About 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid

2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid (PubChem CID 146217636) has the molecular formula C29H37F6N7O5S and a molecular weight of 709.71 g/mol. Its IUPAC name is 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid
• PubChem CID: 146217636
• Molecular Formula: C29H37F6N7O5S
• Molecular Weight: 709.71 g/mol
• Exact Mass: 709.25
• IUPAC Name: 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid
• SMILES: O=C(NCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)NCCS(=O)(=O)O
• InChI: InChI=1S/C29H37F6N7O5S/c30-28(31,32)21-5-3-19(4-6-21)7-11-36-25(43)22-2-1-14-42(22)24-18-23(39-26(40-24)29(33,34)35)41-15-9-20(10-16-41)8-12-37-27(44)38-13-17-48(45,46)47/h3-6,18,20,22H,1-2,7-17H2,(H,36,43)(H2,37,38,44)(H,45,46,47)/t22-/m0/s1
• InChIKey: DVBZUVXYPNHYSV-QFIPXVFZSA-N
• XLogP: 3.64
• TPSA: 156.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.71
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid?

The IUPAC name of 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid (CID 146217636) is 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid?

The canonical SMILES for 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid is O=C(NCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)NCCS(=O)(=O)O.

What is the InChIKey of 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid?

The InChIKey is DVBZUVXYPNHYSV-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37F6N7O5S/c30-28(31,32)21-5-3-19(4-6-21)7-11-36-25(43)22-2-1-14-42(22)24-18-23(39-26(40-24)29(33,34)35)41-15-9-20(10-16-41)8-12-37-27(44)38-13-17-48(45,46)47/h3-6,18,20,22H,1-2,7-17H2,(H,36,43)(H2,37,38,44)(H,45,46,47)/t22-/m0/s1.

What are the key properties of 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid?

2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid has a molecular weight of 709.71 g/mol, XLogP of 3.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]ethanesulfonic acid is sourced from PubChem (CID 146217636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).