5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine

About 5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71522943) has the molecular formula C24H37F3N4O3S and a molecular weight of 518.65 g/mol. Its IUPAC name is 5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name	5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID	71522943
Molecular Formula	C24H37F3N4O3S
Molecular Weight	518.65 g/mol
Exact Mass	518.25
IUPAC Name	5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILES	Cc1cnc(N2CCC([C@H]3C[C@H]3CCOCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1
InChI	InChI=1S/C24H37F3N4O3S/c1-18-15-28-23(29-16-18)30-8-4-20(5-9-30)22-14-21(22)6-12-34-17-19-2-10-31(11-3-19)35(32,33)13-7-24(25,26)27/h15-16,19-22H,2-14,17H2,1H3/t21-,22-/m1/s1
InChIKey	XWXLSVBVTDCYIB-FGZHOGPDSA-N
XLogP	4.04
TPSA	75.63 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?

The IUPAC name of 5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71522943) is 5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

What is the SMILES notation for 5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?

The canonical SMILES for 5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine is Cc1cnc(N2CCC([C@H]3C[C@H]3CCOCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1.

What is the InChIKey of 5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?

The InChIKey is XWXLSVBVTDCYIB-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H37F3N4O3S/c1-18-15-28-23(29-16-18)30-8-4-20(5-9-30)22-14-21(22)6-12-34-17-19-2-10-31(11-3-19)35(32,33)13-7-24(25,26)27/h15-16,19-22H,2-14,17H2,1H3/t21-,22-/m1/s1.

What are the key properties of 5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?

5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 518.65 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71522943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).