5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine

C23H30FN3O3S — CID 71140721

IUPAC5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C23H30FN3O3S/c1-3-16-12-25-23(26-13-16)27-8-6-18(7-9-27)20-11-19(20)15-30-14-17-4-5-22(21(24)10-17)31(2,28)29/h4-5,10,12-13,18-20H,3,6-9,11,14-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyHLLLFECGPUXECV-VQTJNVASSA-N
MW447.58 g/mol
LogP3.65
Rot. Bonds8

About 5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71140721) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71140721
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C23H30FN3O3S/c1-3-16-12-25-23(26-13-16)27-8-6-18(7-9-27)20-11-19(20)15-30-14-17-4-5-22(21(24)10-17)31(2,28)29/h4-5,10,12-13,18-20H,3,6-9,11,14-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyHLLLFECGPUXECV-VQTJNVASSA-N
XLogP3.65
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71140721) is 5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is HLLLFECGPUXECV-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-3-16-12-25-23(26-13-16)27-8-6-18(7-9-27)20-11-19(20)15-30-14-17-4-5-22(21(24)10-17)31(2,28)29/h4-5,10,12-13,18-20H,3,6-9,11,14-15H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 447.58 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71140721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).