(1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide

C30H31F3N2O2 — CID 84973023

IUPAC(1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide
SMILESO=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccccc1F
InChIInChI=1S/C30H31F3N2O2/c31-22-9-5-20(6-10-22)29(21-7-11-23(32)12-8-21)34-30(36)26-14-13-24(35-15-17-37-18-16-35)19-27(26)25-3-1-2-4-28(25)33/h1-12,24,26-27,29H,13-19H2,(H,34,36)/t24-,26-,27+/m1/s1
InChIKeyPLVLBDZMRYQTDG-IEUSDUHPSA-N
MW508.58 g/mol
LogP5.59
Rot. Bonds6

About (1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide

(1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide (PubChem CID 84973023) has the molecular formula C30H31F3N2O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is (1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide
PubChem CID84973023
Molecular FormulaC30H31F3N2O2
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Name(1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide
SMILESO=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccccc1F
InChIInChI=1S/C30H31F3N2O2/c31-22-9-5-20(6-10-22)29(21-7-11-23(32)12-8-21)34-30(36)26-14-13-24(35-15-17-37-18-16-35)19-27(26)25-3-1-2-4-28(25)33/h1-12,24,26-27,29H,13-19H2,(H,34,36)/t24-,26-,27+/m1/s1
InChIKeyPLVLBDZMRYQTDG-IEUSDUHPSA-N
XLogP5.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide (CID 84973023) is (1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide is O=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccccc1F.
What is the InChIKey of (1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide?
The InChIKey is PLVLBDZMRYQTDG-IEUSDUHPSA-N. The full InChI is InChI=1S/C30H31F3N2O2/c31-22-9-5-20(6-10-22)29(21-7-11-23(32)12-8-21)34-30(36)26-14-13-24(35-15-17-37-18-16-35)19-27(26)25-3-1-2-4-28(25)33/h1-12,24,26-27,29H,13-19H2,(H,34,36)/t24-,26-,27+/m1/s1.
What are the key properties of (1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide?
(1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[bis(4-fluorophenyl)methyl]-2-(2-fluorophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 84973023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).