methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate

C22H17F3N2O2 — CID 86721139

IUPACmethyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H17F3N2O2/c1-29-21(28)19-17(13-5-3-2-4-6-13)18(19)14-7-9-15(10-8-14)20-26-12-11-16(27-20)22(23,24)25/h2-12,17-19H,1H3/t17-,18-,19-/m1/s1
InChIKeyBNIRTWAVCSRSJZ-GUDVDZBRSA-N
MW398.38 g/mol
LogP4.83
Rot. Bonds4

About methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate

methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 86721139) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID86721139
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Namemethyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H17F3N2O2/c1-29-21(28)19-17(13-5-3-2-4-6-13)18(19)14-7-9-15(10-8-14)20-26-12-11-16(27-20)22(23,24)25/h2-12,17-19H,1H3/t17-,18-,19-/m1/s1
InChIKeyBNIRTWAVCSRSJZ-GUDVDZBRSA-N
XLogP4.83
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate (CID 86721139) is methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is BNIRTWAVCSRSJZ-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-29-21(28)19-17(13-5-3-2-4-6-13)18(19)14-7-9-15(10-8-14)20-26-12-11-16(27-20)22(23,24)25/h2-12,17-19H,1H3/t17-,18-,19-/m1/s1.
What are the key properties of methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate?
methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 398.38 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R)-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 86721139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).