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

C23H28FN7O2 — CID 71116044

IUPAC2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-n4cnnn4)c(F)c3)CC2)nc1
InChIInChI=1S/C23H28FN7O2/c1-32-12-17-10-25-23(26-11-17)30-6-4-18(5-7-30)20-9-19(20)14-33-13-16-2-3-22(21(24)8-16)31-15-27-28-29-31/h2-3,8,10-11,15,18-20H,4-7,9,12-14H2,1H3/t19-,20+/m0/s1
InChIKeyXXWFFIJGKMRFPX-VQTJNVASSA-N
MW453.52 g/mol
LogP2.81
Rot. Bonds9

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

2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine (PubChem CID 71116044) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
PubChem CID71116044
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Name2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-n4cnnn4)c(F)c3)CC2)nc1
InChIInChI=1S/C23H28FN7O2/c1-32-12-17-10-25-23(26-11-17)30-6-4-18(5-7-30)20-9-19(20)14-33-13-16-2-3-22(21(24)8-16)31-15-27-28-29-31/h2-3,8,10-11,15,18-20H,4-7,9,12-14H2,1H3/t19-,20+/m0/s1
InChIKeyXXWFFIJGKMRFPX-VQTJNVASSA-N
XLogP2.81
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The IUPAC name of 2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine (CID 71116044) is 2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine is COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-n4cnnn4)c(F)c3)CC2)nc1.
What is the InChIKey of 2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
The InChIKey is XXWFFIJGKMRFPX-VQTJNVASSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-32-12-17-10-25-23(26-11-17)30-6-4-18(5-7-30)20-9-19(20)14-33-13-16-2-3-22(21(24)8-16)31-15-27-28-29-31/h2-3,8,10-11,15,18-20H,4-7,9,12-14H2,1H3/t19-,20+/m0/s1.
What are the key properties of 2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine?
2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine has a molecular weight of 453.52 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R)-2-[[3-fluoro-4-(tetrazol-1-yl)phenyl]methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine is sourced from PubChem (CID 71116044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).