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

C23H30FN3O4S — CID 122191630

IUPAC2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C23H30FN3O4S/c1-30-13-17-11-25-23(26-12-17)27-7-5-18(6-8-27)20-10-19(20)15-31-14-16-3-4-22(21(24)9-16)32(2,28)29/h3-4,9,11-12,18-20H,5-8,10,13-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyBMBHPWJZVXSFEP-VQTJNVASSA-N
MW463.58 g/mol
LogP3.23
Rot. Bonds9

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

2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine (PubChem CID 122191630) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
PubChem CID122191630
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C23H30FN3O4S/c1-30-13-17-11-25-23(26-12-17)27-7-5-18(6-8-27)20-10-19(20)15-31-14-16-3-4-22(21(24)9-16)32(2,28)29/h3-4,9,11-12,18-20H,5-8,10,13-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyBMBHPWJZVXSFEP-VQTJNVASSA-N
XLogP3.23
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The IUPAC name of 2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine (CID 122191630) is 2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine is COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1.
What is the InChIKey of 2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The InChIKey is BMBHPWJZVXSFEP-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-30-13-17-11-25-23(26-12-17)27-7-5-18(6-8-27)20-10-19(20)15-31-14-16-3-4-22(21(24)9-16)32(2,28)29/h3-4,9,11-12,18-20H,5-8,10,13-15H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine has a molecular weight of 463.58 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine is sourced from PubChem (CID 122191630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).