(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

C33H47F2N5O3S — CID 154623855

IUPAC(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESCN(C)CCCC[C@H](C(=O)N1CC[C@@H](NC(=O)c2ccc(F)cc2F)[C@@H](C(=O)NCc2cccs2)C1)N(C)C1CCCCC1
InChIInChI=1S/C33H47F2N5O3S/c1-38(2)17-8-7-13-30(39(3)24-10-5-4-6-11-24)33(43)40-18-16-29(37-32(42)26-15-14-23(34)20-28(26)35)27(22-40)31(41)36-21-25-12-9-19-44-25/h9,12,14-15,19-20,24,27,29-30H,4-8,10-11,13,16-18,21-22H2,1-3H3,(H,36,41)(H,37,42)/t27-,29+,30+/m0/s1
InChIKeyGAKCZUSURZASNH-GNSPLJBXSA-N
MW631.83 g/mol
LogP4.65
Rot. Bonds13

About (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 154623855) has the molecular formula C33H47F2N5O3S and a molecular weight of 631.83 g/mol. Its IUPAC name is (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID154623855
Molecular FormulaC33H47F2N5O3S
Molecular Weight631.83 g/mol
Exact Mass631.34
IUPAC Name(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESCN(C)CCCC[C@H](C(=O)N1CC[C@@H](NC(=O)c2ccc(F)cc2F)[C@@H](C(=O)NCc2cccs2)C1)N(C)C1CCCCC1
InChIInChI=1S/C33H47F2N5O3S/c1-38(2)17-8-7-13-30(39(3)24-10-5-4-6-11-24)33(43)40-18-16-29(37-32(42)26-15-14-23(34)20-28(26)35)27(22-40)31(41)36-21-25-12-9-19-44-25/h9,12,14-15,19-20,24,27,29-30H,4-8,10-11,13,16-18,21-22H2,1-3H3,(H,36,41)(H,37,42)/t27-,29+,30+/m0/s1
InChIKeyGAKCZUSURZASNH-GNSPLJBXSA-N
XLogP4.65
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.83
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 158392790
(2R)-1-N-(2,4-difluorophenyl)-2-N-(thiophen-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1443574
N-[(1R,2S)-2-(thiophen-2-ylmethylcarbamoyl)cyclopentyl]pyridine-4-carboxamide
CID 91913030
N-[2-[[cyclohexyl(methyl)sulfamoyl]amino]ethyl]-2,4-difluorobenzamide
CID 51130080
2,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 51186577
(7R)-N-[(3S,4R)-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-1-oxo-2-azaspiro[4.5]decane-7-carboxamide
CID 155064975
1-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 55739487
1-(2,4-difluorobenzoyl)-N,N-bis(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 31839249
2,5-difluoro-N-(thiophen-2-ylmethyl)benzamide
CID 71822121
2-(3-fluorophenyl)-1-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 71689628
N-[2-[(2,4-difluorobenzoyl)amino]ethyl]thiophene-2-carboxamide
CID 108573971
2,4-difluoro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 90522591

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 154623855) is (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is CN(C)CCCC[C@H](C(=O)N1CC[C@@H](NC(=O)c2ccc(F)cc2F)[C@@H](C(=O)NCc2cccs2)C1)N(C)C1CCCCC1.
What is the InChIKey of (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is GAKCZUSURZASNH-GNSPLJBXSA-N. The full InChI is InChI=1S/C33H47F2N5O3S/c1-38(2)17-8-7-13-30(39(3)24-10-5-4-6-11-24)33(43)40-18-16-29(37-32(42)26-15-14-23(34)20-28(26)35)27(22-40)31(41)36-21-25-12-9-19-44-25/h9,12,14-15,19-20,24,27,29-30H,4-8,10-11,13,16-18,21-22H2,1-3H3,(H,36,41)(H,37,42)/t27-,29+,30+/m0/s1.
What are the key properties of (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 631.83 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 154623855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).