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

C23H35F3N4O3S — CID 71522778

IUPAC5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCc1cnc(N2CCC([C@H]3C[C@H]3COCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1
InChIInChI=1S/C23H35F3N4O3S/c1-17-13-27-22(28-14-17)29-7-4-19(5-8-29)21-12-20(21)16-33-15-18-2-9-30(10-3-18)34(31,32)11-6-23(24,25)26/h13-14,18-21H,2-12,15-16H2,1H3/t20-,21+/m0/s1
InChIKeyITQWTVDLVBZYMB-LEWJYISDSA-N
MW504.62 g/mol
LogP3.65
Rot. Bonds9

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

5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71522778) has the molecular formula C23H35F3N4O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71522778
Molecular FormulaC23H35F3N4O3S
Molecular Weight504.62 g/mol
Exact Mass504.24
IUPAC Name5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCc1cnc(N2CCC([C@H]3C[C@H]3COCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1
InChIInChI=1S/C23H35F3N4O3S/c1-17-13-27-22(28-14-17)29-7-4-19(5-8-29)21-12-20(21)16-33-15-18-2-9-30(10-3-18)34(31,32)11-6-23(24,25)26/h13-14,18-21H,2-12,15-16H2,1H3/t20-,21+/m0/s1
InChIKeyITQWTVDLVBZYMB-LEWJYISDSA-N
XLogP3.65
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71522778) is 5-methyl-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-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is Cc1cnc(N2CCC([C@H]3C[C@H]3COCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1.
What is the InChIKey of 5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is ITQWTVDLVBZYMB-LEWJYISDSA-N. The full InChI is InChI=1S/C23H35F3N4O3S/c1-17-13-27-22(28-14-17)29-7-4-19(5-8-29)21-12-20(21)16-33-15-18-2-9-30(10-3-18)34(31,32)11-6-23(24,25)26/h13-14,18-21H,2-12,15-16H2,1H3/t20-,21+/m0/s1.
What are the key properties of 5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 504.62 g/mol, XLogP of 3.65, 9 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,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71522778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).