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

C30H31BrCl2N2O2 — CID 54670058

IUPAC(1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C30H31BrCl2N2O2/c31-23-7-1-20(2-8-23)28-19-26(35-15-17-37-18-16-35)13-14-27(28)30(36)34-29(21-3-9-24(32)10-4-21)22-5-11-25(33)12-6-22/h1-12,26-29H,13-19H2,(H,34,36)/t26-,27-,28+/m1/s1
InChIKeyAXXCMOIEGOZRPQ-FCEKVYKBSA-N
MW602.40 g/mol
LogP7.25
Rot. Bonds6

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

(1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide (PubChem CID 54670058) has the molecular formula C30H31BrCl2N2O2 and a molecular weight of 602.40 g/mol. Its IUPAC name is (1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide
PubChem CID54670058
Molecular FormulaC30H31BrCl2N2O2
Molecular Weight602.40 g/mol
Exact Mass600.09
IUPAC Name(1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C30H31BrCl2N2O2/c31-23-7-1-20(2-8-23)28-19-26(35-15-17-37-18-16-35)13-14-27(28)30(36)34-29(21-3-9-24(32)10-4-21)22-5-11-25(33)12-6-22/h1-12,26-29H,13-19H2,(H,34,36)/t26-,27-,28+/m1/s1
InChIKeyAXXCMOIEGOZRPQ-FCEKVYKBSA-N
XLogP7.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.40
LogP ≤ 57.25
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-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide (CID 54670058) is (1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide is O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide?
The InChIKey is AXXCMOIEGOZRPQ-FCEKVYKBSA-N. The full InChI is InChI=1S/C30H31BrCl2N2O2/c31-23-7-1-20(2-8-23)28-19-26(35-15-17-37-18-16-35)13-14-27(28)30(36)34-29(21-3-9-24(32)10-4-21)22-5-11-25(33)12-6-22/h1-12,26-29H,13-19H2,(H,34,36)/t26-,27-,28+/m1/s1.
What are the key properties of (1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide?
(1R,2R,4R)-N-[bis(4-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide has a molecular weight of 602.40 g/mol, XLogP of 7.25, 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-chlorophenyl)methyl]-2-(4-bromophenyl)-4-morpholin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 54670058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).