[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate

C34H37F3N4O7S — CID 66750852

IUPAC[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate
SMILESCC(=O)c1ccc(C[C@H](NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C34H37F3N4O7S/c1-23(42)25-10-8-24(9-11-25)21-30(32(43)38-27-12-14-28(15-13-27)40-17-19-47-20-18-40)39-33(44)48-31-7-2-3-16-41(31)49(45,46)29-6-4-5-26(22-29)34(35,36)37/h4-6,8-15,22,30-31H,2-3,7,16-21H2,1H3,(H,38,43)(H,39,44)/t30-,31-/m0/s1
InChIKeyPKFIEOXNNTWXBH-CONSDPRKSA-N
MW702.75 g/mol
LogP5.22
Rot. Bonds10

About [(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate

[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 66750852) has the molecular formula C34H37F3N4O7S and a molecular weight of 702.75 g/mol. Its IUPAC name is [(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID66750852
Molecular FormulaC34H37F3N4O7S
Molecular Weight702.75 g/mol
Exact Mass702.23
IUPAC Name[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate
SMILESCC(=O)c1ccc(C[C@H](NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C34H37F3N4O7S/c1-23(42)25-10-8-24(9-11-25)21-30(32(43)38-27-12-14-28(15-13-27)40-17-19-47-20-18-40)39-33(44)48-31-7-2-3-16-41(31)49(45,46)29-6-4-5-26(22-29)34(35,36)37/h4-6,8-15,22,30-31H,2-3,7,16-21H2,1H3,(H,38,43)(H,39,44)/t30-,31-/m0/s1
InChIKeyPKFIEOXNNTWXBH-CONSDPRKSA-N
XLogP5.22
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.75
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 70327367
[(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate
CID 66750777
3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793967
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
N-(3-morpholin-4-ylsulfonylphenyl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 4883284
N-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 3652452
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965190
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798
1-(4-acetylphenyl)sulfonyl-N-(5-morpholin-4-yl-2-pyridinyl)piperidine-2-carboxamide
CID 55909975
1-(4-acetylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-2-carboxamide
CID 55359494

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of [(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate (CID 66750852) is [(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate is CC(=O)c1ccc(C[C@H](NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of [(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is PKFIEOXNNTWXBH-CONSDPRKSA-N. The full InChI is InChI=1S/C34H37F3N4O7S/c1-23(42)25-10-8-24(9-11-25)21-30(32(43)38-27-12-14-28(15-13-27)40-17-19-47-20-18-40)39-33(44)48-31-7-2-3-16-41(31)49(45,46)29-6-4-5-26(22-29)34(35,36)37/h4-6,8-15,22,30-31H,2-3,7,16-21H2,1H3,(H,38,43)(H,39,44)/t30-,31-/m0/s1.
What are the key properties of [(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate?
[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 702.75 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 66750852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).