[4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid

About [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid

[4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid (PubChem CID 146217735) has the molecular formula C28H37F3N6O5S and a molecular weight of 626.70 g/mol. Its IUPAC name is [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid.

Molecular Properties

Compound Name	[4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid
PubChem CID	146217735
Molecular Formula	C28H37F3N6O5S
Molecular Weight	626.70 g/mol
Exact Mass	626.25
IUPAC Name	[4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid
SMILES	O=C(CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccccc3)nc(C(F)(F)F)n2)CC1)NCS(=O)(=O)O
InChI	InChI=1S/C28H37F3N6O5S/c29-28(30,31)27-34-23(36-16-12-21(13-17-36)8-4-10-25(38)33-19-43(40,41)42)18-24(35-27)37-15-5-9-22(37)26(39)32-14-11-20-6-2-1-3-7-20/h1-3,6-7,18,21-22H,4-5,8-17,19H2,(H,32,39)(H,33,38)(H,40,41,42)/t22-/m0/s1
InChIKey	PLODJNKPEZHODA-QFIPXVFZSA-N
XLogP	3.17
TPSA	144.83 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?

The IUPAC name of [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid (CID 146217735) is [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid.

What is the SMILES notation for [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?

The canonical SMILES for [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid is O=C(CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccccc3)nc(C(F)(F)F)n2)CC1)NCS(=O)(=O)O.

What is the InChIKey of [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?

The InChIKey is PLODJNKPEZHODA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37F3N6O5S/c29-28(30,31)27-34-23(36-16-12-21(13-17-36)8-4-10-25(38)33-19-43(40,41)42)18-24(35-27)37-15-5-9-22(37)26(39)32-14-11-20-6-2-1-3-7-20/h1-3,6-7,18,21-22H,4-5,8-17,19H2,(H,32,39)(H,33,38)(H,40,41,42)/t22-/m0/s1.

What are the key properties of [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?

[4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid has a molecular weight of 626.70 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[6-[(2S)-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid is sourced from PubChem (CID 146217735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).