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

C29H30BrF2N3O2 — CID 54670150

IUPAC(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
SMILESO=C(NC(c1ccc(F)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C29H30BrF2N3O2/c30-22-5-1-19(2-6-22)26-18-24(35-13-15-37-16-14-35)9-10-25(26)29(36)34-28(20-3-7-23(31)8-4-20)21-11-12-33-27(32)17-21/h1-8,11-12,17,24-26,28H,9-10,13-16,18H2,(H,34,36)/t24-,25-,26+,28?/m1/s1
InChIKeySPLGKYRHYYLJLJ-OCYUSGCXSA-N
MW570.48 g/mol
LogP5.61
Rot. Bonds6

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

(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide (PubChem CID 54670150) has the molecular formula C29H30BrF2N3O2 and a molecular weight of 570.48 g/mol. Its IUPAC name is (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
PubChem CID54670150
Molecular FormulaC29H30BrF2N3O2
Molecular Weight570.48 g/mol
Exact Mass569.15
IUPAC Name(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
SMILESO=C(NC(c1ccc(F)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C29H30BrF2N3O2/c30-22-5-1-19(2-6-22)26-18-24(35-13-15-37-16-14-35)9-10-25(26)29(36)34-28(20-3-7-23(31)8-4-20)21-11-12-33-27(32)17-21/h1-8,11-12,17,24-26,28H,9-10,13-16,18H2,(H,34,36)/t24-,25-,26+,28?/m1/s1
InChIKeySPLGKYRHYYLJLJ-OCYUSGCXSA-N
XLogP5.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide (CID 54670150) is (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide is O=C(NC(c1ccc(F)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
The InChIKey is SPLGKYRHYYLJLJ-OCYUSGCXSA-N. The full InChI is InChI=1S/C29H30BrF2N3O2/c30-22-5-1-19(2-6-22)26-18-24(35-13-15-37-16-14-35)9-10-25(26)29(36)34-28(20-3-7-23(31)8-4-20)21-11-12-33-27(32)17-21/h1-8,11-12,17,24-26,28H,9-10,13-16,18H2,(H,34,36)/t24-,25-,26+,28?/m1/s1.
What are the key properties of (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide has a molecular weight of 570.48 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 54670150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).