5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine

C22H35ClF2N4O3S — CID 123724056

IUPAC5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine
SMILESCC(CCCOC1CCN(S(=O)(=O)CCC(F)F)CC1)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C22H35ClF2N4O3S/c1-17(18-4-9-28(10-5-18)22-26-15-19(23)16-27-22)3-2-13-32-20-6-11-29(12-7-20)33(30,31)14-8-21(24)25/h15-18,20-21H,2-14H2,1H3
InChIKeyQEKHPLNUWVZWGH-UHFFFAOYSA-N
MW509.06 g/mol
LogP4.23
Rot. Bonds11

About 5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine (PubChem CID 123724056) has the molecular formula C22H35ClF2N4O3S and a molecular weight of 509.06 g/mol. Its IUPAC name is 5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine
PubChem CID123724056
Molecular FormulaC22H35ClF2N4O3S
Molecular Weight509.06 g/mol
Exact Mass508.21
IUPAC Name5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine
SMILESCC(CCCOC1CCN(S(=O)(=O)CCC(F)F)CC1)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C22H35ClF2N4O3S/c1-17(18-4-9-28(10-5-18)22-26-15-19(23)16-27-22)3-2-13-32-20-6-11-29(12-7-20)33(30,31)14-8-21(24)25/h15-18,20-21H,2-14H2,1H3
InChIKeyQEKHPLNUWVZWGH-UHFFFAOYSA-N
XLogP4.23
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.06
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine (CID 123724056) is 5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine is CC(CCCOC1CCN(S(=O)(=O)CCC(F)F)CC1)C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine?
The InChIKey is QEKHPLNUWVZWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClF2N4O3S/c1-17(18-4-9-28(10-5-18)22-26-15-19(23)16-27-22)3-2-13-32-20-6-11-29(12-7-20)33(30,31)14-8-21(24)25/h15-18,20-21H,2-14H2,1H3.
What are the key properties of 5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine has a molecular weight of 509.06 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 123724056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).