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

C22H32ClF3N4O3S — CID 71522686

IUPAC5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C22H32ClF3N4O3S/c23-19-12-27-21(28-13-19)29-6-3-17(4-7-29)20-11-18(20)15-33-14-16-1-8-30(9-2-16)34(31,32)10-5-22(24,25)26/h12-13,16-18,20H,1-11,14-15H2/t18-,20+/m0/s1
InChIKeyRDFGCQPBAFKMMM-AZUAARDMSA-N
MW525.04 g/mol
LogP3.99
Rot. Bonds9

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

5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71522686) has the molecular formula C22H32ClF3N4O3S and a molecular weight of 525.04 g/mol. Its IUPAC name is 5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71522686
Molecular FormulaC22H32ClF3N4O3S
Molecular Weight525.04 g/mol
Exact Mass524.18
IUPAC Name5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C22H32ClF3N4O3S/c23-19-12-27-21(28-13-19)29-6-3-17(4-7-29)20-11-18(20)15-33-14-16-1-8-30(9-2-16)34(31,32)10-5-22(24,25)26/h12-13,16-18,20H,1-11,14-15H2/t18-,20+/m0/s1
InChIKeyRDFGCQPBAFKMMM-AZUAARDMSA-N
XLogP3.99
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.04
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71522686) is 5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is O=S(=O)(CCC(F)(F)F)N1CCC(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is RDFGCQPBAFKMMM-AZUAARDMSA-N. The full InChI is InChI=1S/C22H32ClF3N4O3S/c23-19-12-27-21(28-13-19)29-6-3-17(4-7-29)20-11-18(20)15-33-14-16-1-8-30(9-2-16)34(31,32)10-5-22(24,25)26/h12-13,16-18,20H,1-11,14-15H2/t18-,20+/m0/s1.
What are the key properties of 5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 525.04 g/mol, XLogP of 3.99, 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-[(1R,2R)-2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71522686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).