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

C24H37F3N4O3S — CID 71522854

IUPAC5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1
InChIInChI=1S/C24H37F3N4O3S/c1-2-18-14-28-23(29-15-18)30-8-5-20(6-9-30)22-13-21(22)17-34-16-19-3-10-31(11-4-19)35(32,33)12-7-24(25,26)27/h14-15,19-22H,2-13,16-17H2,1H3/t21-,22+/m0/s1
InChIKeyYLVWRSTVJYTVHV-FCHUYYIVSA-N
MW518.65 g/mol
LogP3.90
Rot. Bonds10

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

5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71522854) has the molecular formula C24H37F3N4O3S and a molecular weight of 518.65 g/mol. Its IUPAC name is 5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71522854
Molecular FormulaC24H37F3N4O3S
Molecular Weight518.65 g/mol
Exact Mass518.25
IUPAC Name5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1
InChIInChI=1S/C24H37F3N4O3S/c1-2-18-14-28-23(29-15-18)30-8-5-20(6-9-30)22-13-21(22)17-34-16-19-3-10-31(11-4-19)35(32,33)12-7-24(25,26)27/h14-15,19-22H,2-13,16-17H2,1H3/t21-,22+/m0/s1
InChIKeyYLVWRSTVJYTVHV-FCHUYYIVSA-N
XLogP3.90
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71522854) is 5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC([C@H]3C[C@H]3COCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is YLVWRSTVJYTVHV-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H37F3N4O3S/c1-2-18-14-28-23(29-15-18)30-8-5-20(6-9-30)22-13-21(22)17-34-16-19-3-10-31(11-4-19)35(32,33)12-7-24(25,26)27/h14-15,19-22H,2-13,16-17H2,1H3/t21-,22+/m0/s1.
What are the key properties of 5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 518.65 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71522854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).