(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide

C20H31F2N3O3S — CID 100646941

IUPAC(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
SMILESCC[C@@H]1CCCCN1CCCNC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C20H31F2N3O3S/c1-4-16-8-5-6-12-24(16)13-7-11-23-20(26)15(2)25(29(3,27)28)17-9-10-18(21)19(22)14-17/h9-10,14-16H,4-8,11-13H2,1-3H3,(H,23,26)/t15-,16-/m1/s1
InChIKeySEJBHNULIFBKTI-HZPDHXFCSA-N
MW431.55 g/mol
LogP2.89
Rot. Bonds9

About (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide

(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide (PubChem CID 100646941) has the molecular formula C20H31F2N3O3S and a molecular weight of 431.55 g/mol. Its IUPAC name is (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
PubChem CID100646941
Molecular FormulaC20H31F2N3O3S
Molecular Weight431.55 g/mol
Exact Mass431.21
IUPAC Name(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
SMILESCC[C@@H]1CCCCN1CCCNC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C20H31F2N3O3S/c1-4-16-8-5-6-12-24(16)13-7-11-23-20(26)15(2)25(29(3,27)28)17-9-10-18(21)19(22)14-17/h9-10,14-16H,4-8,11-13H2,1-3H3,(H,23,26)/t15-,16-/m1/s1
InChIKeySEJBHNULIFBKTI-HZPDHXFCSA-N
XLogP2.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 133170726
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 132659439
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 133228169
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
CID 99132712
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methylpropanamide
CID 99866850
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 43895820
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide
CID 125063653
(2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 125057669
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
CID 99132743
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
CID 43898491
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 99131928
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide?
The IUPAC name of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide (CID 100646941) is (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide is CC[C@@H]1CCCCN1CCCNC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide?
The InChIKey is SEJBHNULIFBKTI-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H31F2N3O3S/c1-4-16-8-5-6-12-24(16)13-7-11-23-20(26)15(2)25(29(3,27)28)17-9-10-18(21)19(22)14-17/h9-10,14-16H,4-8,11-13H2,1-3H3,(H,23,26)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide?
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide has a molecular weight of 431.55 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide is sourced from PubChem (CID 100646941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).