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

C21H30ClF3N4O3S — CID 78097380

IUPAC5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)C1
InChIInChI=1S/C21H30ClF3N4O3S/c22-17-12-26-20(27-13-17)28-6-1-15(2-7-28)19-11-16(19)4-9-32-18-3-8-29(14-18)33(30,31)10-5-21(23,24)25/h12-13,15-16,18-19H,1-11,14H2
InChIKeyRNHVUNOPKPNSRI-UHFFFAOYSA-N
MW511.01 g/mol
LogP3.75
Rot. Bonds9

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

5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 78097380) has the molecular formula C21H30ClF3N4O3S and a molecular weight of 511.01 g/mol. Its IUPAC name is 5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID78097380
Molecular FormulaC21H30ClF3N4O3S
Molecular Weight511.01 g/mol
Exact Mass510.17
IUPAC Name5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)C1
InChIInChI=1S/C21H30ClF3N4O3S/c22-17-12-26-20(27-13-17)28-6-1-15(2-7-28)19-11-16(19)4-9-32-18-3-8-29(14-18)33(30,31)10-5-21(23,24)25/h12-13,15-16,18-19H,1-11,14H2
InChIKeyRNHVUNOPKPNSRI-UHFFFAOYSA-N
XLogP3.75
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.01
LogP ≤ 53.75
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-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-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 89484383
5-chloro-2-[4-[(1R,2S)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 89484564
5-methyl-2-[4-[(1R,2S)-2-[2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 90393304
5-Chloro-2-[4-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclobutyl]piperidin-1-yl]pyrimidine
CID 123263222
5-Chloro-2-[4-[5-[1-(3,3-difluoropropylsulfonyl)piperidin-4-yl]oxypentan-2-yl]piperidin-1-yl]pyrimidine
CID 123724056

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 78097380) is 5-chloro-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-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine is O=S(=O)(CCC(F)(F)F)N1CCC(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)C1.
What is the InChIKey of 5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is RNHVUNOPKPNSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF3N4O3S/c22-17-12-26-20(27-13-17)28-6-1-15(2-7-28)19-11-16(19)4-9-32-18-3-8-29(14-18)33(30,31)10-5-21(23,24)25/h12-13,15-16,18-19H,1-11,14H2.
What are the key properties of 5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 511.01 g/mol, XLogP of 3.75, 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-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 78097380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).