(R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide

About (R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide

(R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide (PubChem CID 16073666) has the molecular formula C32H37F3N2O5S2 and a molecular weight of 650.80 g/mol. Its IUPAC name is N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-(4-methylsulfonylphenyl)-3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name	(R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide
PubChem CID	16073666
Molecular Formula	C32H37F3N2O5S2
Molecular Weight	650.80 g/mol
Exact Mass	650.21
IUPAC Name	N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-(4-methylsulfonylphenyl)-3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetamide
SMILES	CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=C(C(=C3)F)F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI	InChI=1S/C32H37F3N2O5S2/c1-4-37(31(38)19-22-5-9-26(10-6-22)43(2,39)40)25-13-16-36(17-14-25)18-15-28(24-20-29(33)32(35)30(34)21-24)23-7-11-27(12-8-23)44(3,41)42/h5-12,20-21,25,28H,4,13-19H2,1-3H3/t28-/m1/s1
InChIKey	KAKJJTGEJYQYHN-MUUNZHRXSA-N
XLogP	4.80
TPSA	109.00 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	44
Complexity	1130

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide?

The IUPAC name of (R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide (CID 16073666) is N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-(4-methylsulfonylphenyl)-3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetamide.

What is the SMILES notation for (R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide?

The canonical SMILES for (R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide is CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=C(C(=C3)F)F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C.

What is the InChIKey of (R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide?

The InChIKey is KAKJJTGEJYQYHN-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H37F3N2O5S2/c1-4-37(31(38)19-22-5-9-26(10-6-22)43(2,39)40)25-13-16-36(17-14-25)18-15-28(24-20-29(33)32(35)30(34)21-24)23-7-11-27(12-8-23)44(3,41)42/h5-12,20-21,25,28H,4,13-19H2,1-3H3/t28-/m1/s1.

What are the key properties of (R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide?

(R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide has a molecular weight of 650.80 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide is sourced from PubChem (CID 16073666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).