5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine

C22H32ClF3N4O2S — CID 89484383

IUPAC5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESO=S(CCC(F)(F)F)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C22H32ClF3N4O2S/c23-18-14-27-21(28-15-18)29-7-1-16(2-8-29)20-13-17(20)5-11-32-19-3-9-30(10-4-19)33(31)12-6-22(24,25)26/h14-17,19-20H,1-13H2/t17-,20-,33?/m1/s1
InChIKeyPBKRZDVUYQJPHY-WAPRJRKCSA-N
MW509.04 g/mol
LogP4.47
Rot. Bonds9

About 5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 89484383) has the molecular formula C22H32ClF3N4O2S and a molecular weight of 509.04 g/mol. Its IUPAC name is 5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID89484383
Molecular FormulaC22H32ClF3N4O2S
Molecular Weight509.04 g/mol
Exact Mass508.19
IUPAC Name5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESO=S(CCC(F)(F)F)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C22H32ClF3N4O2S/c23-18-14-27-21(28-15-18)29-7-1-16(2-8-29)20-13-17(20)5-11-32-19-3-9-30(10-4-19)33(31)12-6-22(24,25)26/h14-17,19-20H,1-13H2/t17-,20-,33?/m1/s1
InChIKeyPBKRZDVUYQJPHY-WAPRJRKCSA-N
XLogP4.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.04
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 89484383) is 5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine is O=S(CCC(F)(F)F)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is PBKRZDVUYQJPHY-WAPRJRKCSA-N. The full InChI is InChI=1S/C22H32ClF3N4O2S/c23-18-14-27-21(28-15-18)29-7-1-16(2-8-29)20-13-17(20)5-11-32-19-3-9-30(10-4-19)33(31)12-6-22(24,25)26/h14-17,19-20H,1-13H2/t17-,20-,33?/m1/s1.
What are the key properties of 5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 509.04 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(1R,2S)-2-[2-[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 89484383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).