1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide

C28H36BrF3N6O3 — CID 91533875

IUPAC1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C28H36BrF3N6O3/c29-21-17-35-27(36-18-21)38-14-10-20(11-15-38)25(39)37-24(16-19-4-2-1-3-5-19)26(40)34-13-12-33-22-6-8-23(9-7-22)41-28(30,31)32/h6-9,17-20,24,33H,1-5,10-16H2,(H,34,40)(H,37,39)/t24-/m0/s1
InChIKeyZDOFMERBMYPOEG-DEOSSOPVSA-N
MW641.53 g/mol
LogP5.04
Rot. Bonds11

About 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide

1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide (PubChem CID 91533875) has the molecular formula C28H36BrF3N6O3 and a molecular weight of 641.53 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide
PubChem CID91533875
Molecular FormulaC28H36BrF3N6O3
Molecular Weight641.53 g/mol
Exact Mass640.20
IUPAC Name1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C28H36BrF3N6O3/c29-21-17-35-27(36-18-21)38-14-10-20(11-15-38)25(39)37-24(16-19-4-2-1-3-5-19)26(40)34-13-12-33-22-6-8-23(9-7-22)41-28(30,31)32/h6-9,17-20,24,33H,1-5,10-16H2,(H,34,40)(H,37,39)/t24-/m0/s1
InChIKeyZDOFMERBMYPOEG-DEOSSOPVSA-N
XLogP5.04
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.53
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide (CID 91533875) is 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)C1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide?
The InChIKey is ZDOFMERBMYPOEG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36BrF3N6O3/c29-21-17-35-27(36-18-21)38-14-10-20(11-15-38)25(39)37-24(16-19-4-2-1-3-5-19)26(40)34-13-12-33-22-6-8-23(9-7-22)41-28(30,31)32/h6-9,17-20,24,33H,1-5,10-16H2,(H,34,40)(H,37,39)/t24-/m0/s1.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide?
1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide has a molecular weight of 641.53 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91533875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).