N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

C33H51F3N6O3S — CID 155064972

IUPACN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CN(C(=O)[C@@H](CCCCNCC(F)(F)F)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C33H51F3N6O3S/c34-33(35,36)23-37-16-5-4-10-28(39-24-7-2-1-3-8-24)30(44)42-17-11-27(26(22-42)29(43)38-21-25-9-6-20-46-25)40-31(45)41-18-14-32(12-13-32)15-19-41/h6,9,20,24,26-28,37,39H,1-5,7-8,10-19,21-23H2,(H,38,43)(H,40,45)/t26-,27+,28+/m0/s1
InChIKeyIXEABJVJDSJTEA-UPRLRBBYSA-N
MW668.87 g/mol
LogP4.78
Rot. Bonds13

About N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 155064972) has the molecular formula C33H51F3N6O3S and a molecular weight of 668.87 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID155064972
Molecular FormulaC33H51F3N6O3S
Molecular Weight668.87 g/mol
Exact Mass668.37
IUPAC NameN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CN(C(=O)[C@@H](CCCCNCC(F)(F)F)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C33H51F3N6O3S/c34-33(35,36)23-37-16-5-4-10-28(39-24-7-2-1-3-8-24)30(44)42-17-11-27(26(22-42)29(43)38-21-25-9-6-20-46-25)40-31(45)41-18-14-32(12-13-32)15-19-41/h6,9,20,24,26-28,37,39H,1-5,7-8,10-19,21-23H2,(H,38,43)(H,40,45)/t26-,27+,28+/m0/s1
InChIKeyIXEABJVJDSJTEA-UPRLRBBYSA-N
XLogP4.78
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.87
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 155064972) is N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is O=C(NCc1cccs1)[C@H]1CN(C(=O)[C@@H](CCCCNCC(F)(F)F)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2.
What is the InChIKey of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is IXEABJVJDSJTEA-UPRLRBBYSA-N. The full InChI is InChI=1S/C33H51F3N6O3S/c34-33(35,36)23-37-16-5-4-10-28(39-24-7-2-1-3-8-24)30(44)42-17-11-27(26(22-42)29(43)38-21-25-9-6-20-46-25)40-31(45)41-18-14-32(12-13-32)15-19-41/h6,9,20,24,26-28,37,39H,1-5,7-8,10-19,21-23H2,(H,38,43)(H,40,45)/t26-,27+,28+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 668.87 g/mol, XLogP of 4.78, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(2,2,2-trifluoroethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 155064972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).