cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide

C23H21F3N4O2 — CID 67473920

IUPACcis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccnc(C(F)(F)F)c2)c(C)n1
InChIInChI=1S/C23H21F3N4O2/c1-14-19(12-28-15(2)29-14)32-13-22(16-6-4-3-5-7-16)11-18(22)21(31)30-17-8-9-27-20(10-17)23(24,25)26/h3-10,12,18H,11,13H2,1-2H3,(H,27,30,31)/t18-,22+/m0/s1
InChIKeyKAEGHEWJVKCLPN-PGRDOPGGSA-N
MW442.44 g/mol
LogP4.48
Rot. Bonds6

About cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide

cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 67473920) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
PubChem CID67473920
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccnc(C(F)(F)F)c2)c(C)n1
InChIInChI=1S/C23H21F3N4O2/c1-14-19(12-28-15(2)29-14)32-13-22(16-6-4-3-5-7-16)11-18(22)21(31)30-17-8-9-27-20(10-17)23(24,25)26/h3-10,12,18H,11,13H2,1-2H3,(H,27,30,31)/t18-,22+/m0/s1
InChIKeyKAEGHEWJVKCLPN-PGRDOPGGSA-N
XLogP4.48
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide (CID 67473920) is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide is Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccnc(C(F)(F)F)c2)c(C)n1.
What is the InChIKey of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is KAEGHEWJVKCLPN-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-14-19(12-28-15(2)29-14)32-13-22(16-6-4-3-5-7-16)11-18(22)21(31)30-17-8-9-27-20(10-17)23(24,25)26/h3-10,12,18H,11,13H2,1-2H3,(H,27,30,31)/t18-,22+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 67473920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).