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

C22H33F3N4O3S — CID 123825350

IUPAC5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCc1cnc(N2CCC(C3CC3CCOC3CCN(S(=O)(=O)CCC(F)(F)F)C3)CC2)nc1
InChIInChI=1S/C22H33F3N4O3S/c1-16-13-26-21(27-14-16)28-7-2-17(3-8-28)20-12-18(20)5-10-32-19-4-9-29(15-19)33(30,31)11-6-22(23,24)25/h13-14,17-20H,2-12,15H2,1H3
InChIKeyWMBOUVRJAKVZOV-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.40
Rot. Bonds9

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

5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 123825350) has the molecular formula C22H33F3N4O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID123825350
Molecular FormulaC22H33F3N4O3S
Molecular Weight490.59 g/mol
Exact Mass490.22
IUPAC Name5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCc1cnc(N2CCC(C3CC3CCOC3CCN(S(=O)(=O)CCC(F)(F)F)C3)CC2)nc1
InChIInChI=1S/C22H33F3N4O3S/c1-16-13-26-21(27-14-16)28-7-2-17(3-8-28)20-12-18(20)5-10-32-19-4-9-29(15-19)33(30,31)11-6-22(23,24)25/h13-14,17-20H,2-12,15H2,1H3
InChIKeyWMBOUVRJAKVZOV-UHFFFAOYSA-N
XLogP3.40
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71522778
5-ethyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71522854
5-propyl-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71522855
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
5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71523026
5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71523111
5-chloro-2-[4-[(1R,2S)-2-[2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71523112
5-chloro-2-[4-[(1R,2S)-2-[2-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71523194
5-Chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 78097340
5-Chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 78097379
5-Chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 78097380
5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 89484383

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 123825350) is 5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine is Cc1cnc(N2CCC(C3CC3CCOC3CCN(S(=O)(=O)CCC(F)(F)F)C3)CC2)nc1.
What is the InChIKey of 5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is WMBOUVRJAKVZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N4O3S/c1-16-13-26-21(27-14-16)28-7-2-17(3-8-28)20-12-18(20)5-10-32-19-4-9-29(15-19)33(30,31)11-6-22(23,24)25/h13-14,17-20H,2-12,15H2,1H3.
What are the key properties of 5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 490.59 g/mol, XLogP of 3.40, 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-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 123825350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).