(1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide

C22H21N3O2 — CID 127028836

IUPAC(1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
SMILESCc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(C)C(=O)NO)cc2)nc1
InChIInChI=1S/C22H21N3O2/c1-14-12-23-20(24-13-14)17-10-8-16(9-11-17)19-18(15-6-4-3-5-7-15)22(19,2)21(26)25-27/h3-13,18-19,27H,1-2H3,(H,25,26)/t18-,19-,22-/m1/s1
InChIKeyIFWFKBLRTALKJO-WOIUINJBSA-N
MW359.43 g/mol
LogP3.84
Rot. Bonds4

About (1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide

(1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide (PubChem CID 127028836) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
PubChem CID127028836
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
SMILESCc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(C)C(=O)NO)cc2)nc1
InChIInChI=1S/C22H21N3O2/c1-14-12-23-20(24-13-14)17-10-8-16(9-11-17)19-18(15-6-4-3-5-7-15)22(19,2)21(26)25-27/h3-13,18-19,27H,1-2H3,(H,25,26)/t18-,19-,22-/m1/s1
InChIKeyIFWFKBLRTALKJO-WOIUINJBSA-N
XLogP3.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide?
The IUPAC name of (1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide (CID 127028836) is (1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide is Cc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(C)C(=O)NO)cc2)nc1.
What is the InChIKey of (1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide?
The InChIKey is IFWFKBLRTALKJO-WOIUINJBSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14-12-23-20(24-13-14)17-10-8-16(9-11-17)19-18(15-6-4-3-5-7-15)22(19,2)21(26)25-27/h3-13,18-19,27H,1-2H3,(H,25,26)/t18-,19-,22-/m1/s1.
What are the key properties of (1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide?
(1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-N-hydroxy-1-methyl-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 127028836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).