(3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide

C30H33F5N6O6S — CID 89217112

IUPAC(3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESC=C(/C=C(\C=C/N)NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(F)(F)CC)cc2)C1)C(N)=O
InChIInChI=1S/C30H33F5N6O6S/c1-3-29(31,32)21-6-4-20(5-7-21)17-38-27(43)25-18-40(28(44)39-22(12-13-36)16-19(2)26(37)42)14-15-41(25)48(45,46)24-10-8-23(9-11-24)47-30(33,34)35/h4-13,16,25H,2-3,14-15,17-18,36H2,1H3,(H2,37,42)(H,38,43)(H,39,44)/b13-12-,22-16+/t25-/m1/s1
InChIKeyXCIIXCUQBFVVAX-AMAKNVDDSA-N
MW700.69 g/mol
LogP3.19
Rot. Bonds12

About (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide

(3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide (PubChem CID 89217112) has the molecular formula C30H33F5N6O6S and a molecular weight of 700.69 g/mol. Its IUPAC name is (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
PubChem CID89217112
Molecular FormulaC30H33F5N6O6S
Molecular Weight700.69 g/mol
Exact Mass700.21
IUPAC Name(3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESC=C(/C=C(\C=C/N)NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(F)(F)CC)cc2)C1)C(N)=O
InChIInChI=1S/C30H33F5N6O6S/c1-3-29(31,32)21-6-4-20(5-7-21)17-38-27(43)25-18-40(28(44)39-22(12-13-36)16-19(2)26(37)42)14-15-41(25)48(45,46)24-10-8-23(9-11-24)47-30(33,34)35/h4-13,16,25H,2-3,14-15,17-18,36H2,1H3,(H2,37,42)(H,38,43)(H,39,44)/b13-12-,22-16+/t25-/m1/s1
InChIKeyXCIIXCUQBFVVAX-AMAKNVDDSA-N
XLogP3.19
TPSA177.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.69
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide with MolForge

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Related Compounds

(3R)-1-N-[(1Z,3E)-1-amino-5-(cyclopropylcarbamoyl)hexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 87677246
(3R)-1-N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 89217079
4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 67409032
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409522
(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 162554738
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67409669
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(1,6-naphthyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410774
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67408995
(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67407448
tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 59703777

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide (CID 89217112) is (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide is C=C(/C=C(\C=C/N)NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(F)(F)CC)cc2)C1)C(N)=O.
What is the InChIKey of (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The InChIKey is XCIIXCUQBFVVAX-AMAKNVDDSA-N. The full InChI is InChI=1S/C30H33F5N6O6S/c1-3-29(31,32)21-6-4-20(5-7-21)17-38-27(43)25-18-40(28(44)39-22(12-13-36)16-19(2)26(37)42)14-15-41(25)48(45,46)24-10-8-23(9-11-24)47-30(33,34)35/h4-13,16,25H,2-3,14-15,17-18,36H2,1H3,(H2,37,42)(H,38,43)(H,39,44)/b13-12-,22-16+/t25-/m1/s1.
What are the key properties of (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
(3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide has a molecular weight of 700.69 g/mol, XLogP of 3.19, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 89217112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).