5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine

C23H34ClF3N4O3S — CID 123263222

IUPAC5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(COCC2CCC2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H34ClF3N4O3S/c24-20-13-28-22(29-14-20)30-8-5-18(6-9-30)21-2-1-19(21)16-34-15-17-3-10-31(11-4-17)35(32,33)12-7-23(25,26)27/h13-14,17-19,21H,1-12,15-16H2
InChIKeyCYRWWUXGKJSSNN-UHFFFAOYSA-N
MW539.06 g/mol
LogP4.38
Rot. Bonds9

About 5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine (PubChem CID 123263222) has the molecular formula C23H34ClF3N4O3S and a molecular weight of 539.06 g/mol. Its IUPAC name is 5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine
PubChem CID123263222
Molecular FormulaC23H34ClF3N4O3S
Molecular Weight539.06 g/mol
Exact Mass538.20
IUPAC Name5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(COCC2CCC2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H34ClF3N4O3S/c24-20-13-28-22(29-14-20)30-8-5-18(6-9-30)21-2-1-19(21)16-34-15-17-3-10-31(11-4-17)35(32,33)12-7-23(25,26)27/h13-14,17-19,21H,1-12,15-16H2
InChIKeyCYRWWUXGKJSSNN-UHFFFAOYSA-N
XLogP4.38
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 71522686
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-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-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine (CID 123263222) is 5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine is O=S(=O)(CCC(F)(F)F)N1CCC(COCC2CCC2C2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine?
The InChIKey is CYRWWUXGKJSSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClF3N4O3S/c24-20-13-28-22(29-14-20)30-8-5-18(6-9-30)21-2-1-19(21)16-34-15-17-3-10-31(11-4-17)35(32,33)12-7-23(25,26)27/h13-14,17-19,21H,1-12,15-16H2.
What are the key properties of 5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine has a molecular weight of 539.06 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 123263222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).