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

C25H39F3N4O3S — CID 71522855

IUPAC5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCCc1cnc(N2CCC([C@H]3C[C@H]3COCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1
InChIInChI=1S/C25H39F3N4O3S/c1-2-3-20-15-29-24(30-16-20)31-9-6-21(7-10-31)23-14-22(23)18-35-17-19-4-11-32(12-5-19)36(33,34)13-8-25(26,27)28/h15-16,19,21-23H,2-14,17-18H2,1H3/t22-,23+/m0/s1
InChIKeyGNHAKSVJZJXQIB-XZOQPEGZSA-N
MW532.67 g/mol
LogP4.29
Rot. Bonds11

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

5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71522855) has the molecular formula C25H39F3N4O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is 5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71522855
Molecular FormulaC25H39F3N4O3S
Molecular Weight532.67 g/mol
Exact Mass532.27
IUPAC Name5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCCc1cnc(N2CCC([C@H]3C[C@H]3COCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1
InChIInChI=1S/C25H39F3N4O3S/c1-2-3-20-15-29-24(30-16-20)31-9-6-21(7-10-31)23-14-22(23)18-35-17-19-4-11-32(12-5-19)36(33,34)13-8-25(26,27)28/h15-16,19,21-23H,2-14,17-18H2,1H3/t22-,23+/m0/s1
InChIKeyGNHAKSVJZJXQIB-XZOQPEGZSA-N
XLogP4.29
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71522855) is 5-propyl-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-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CCCc1cnc(N2CCC([C@H]3C[C@H]3COCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)CC2)nc1.
What is the InChIKey of 5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is GNHAKSVJZJXQIB-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H39F3N4O3S/c1-2-3-20-15-29-24(30-16-20)31-9-6-21(7-10-31)23-14-22(23)18-35-17-19-4-11-32(12-5-19)36(33,34)13-8-25(26,27)28/h15-16,19,21-23H,2-14,17-18H2,1H3/t22-,23+/m0/s1.
What are the key properties of 5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 532.67 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71522855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).