trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide

C20H28N2O3 — CID 125060739

About trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide

trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 125060739) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
• PubChem CID: 125060739
• Molecular Formula: C20H28N2O3
• Molecular Weight: 344.46 g/mol
• Exact Mass: 344.21
• IUPAC Name: trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
• SMILES: CC[C@H](C)Oc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)c(C#N)c1
• InChI: InChI=1S/C20H28N2O3/c1-5-15(3)25-17-8-9-18(16(11-17)13-21)22-19(23)20(24-4)10-6-7-14(2)12-20/h8-9,11,14-15H,5-7,10,12H2,1-4H3,(H,22,23)/t14-,15-,20+/m0/s1
• InChIKey: MIUFAVZJJZQFCK-AUSJPIAWSA-N
• XLogP: 4.27
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.46
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 125060739) is trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is CC[C@H](C)Oc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)c(C#N)c1.

What is the InChIKey of trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?

The InChIKey is MIUFAVZJJZQFCK-AUSJPIAWSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-5-15(3)25-17-8-9-18(16(11-17)13-21)22-19(23)20(24-4)10-6-7-14(2)12-20/h8-9,11,14-15H,5-7,10,12H2,1-4H3,(H,22,23)/t14-,15-,20+/m0/s1.

What are the key properties of trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?

trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 125060739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).