(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

C29H34F3N5O5S — CID 89217079

IUPAC(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
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(C)C)cc2)C1
InChIInChI=1S/C29H34F3N5O5S/c1-4-5-23(14-15-33)35-28(39)36-16-17-37(43(40,41)25-12-10-24(11-13-25)42-29(30,31)32)26(19-36)27(38)34-18-21-6-8-22(9-7-21)20(2)3/h4-15,20,26H,1,16-19,33H2,2-3H3,(H,34,38)(H,35,39)/b15-14-,23-5+/t26-/m1/s1
InChIKeyHLNFVLNJKWKQHW-YIAIJRBZSA-N
MW621.68 g/mol
LogP3.95
Rot. Bonds10

About (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

(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 (PubChem CID 89217079) has the molecular formula C29H34F3N5O5S and a molecular weight of 621.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89217079
Molecular FormulaC29H34F3N5O5S
Molecular Weight621.68 g/mol
Exact Mass621.22
IUPAC Name(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
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(C)C)cc2)C1
InChIInChI=1S/C29H34F3N5O5S/c1-4-5-23(14-15-33)35-28(39)36-16-17-37(43(40,41)25-12-10-24(11-13-25)42-29(30,31)32)26(19-36)27(38)34-18-21-6-8-22(9-7-21)20(2)3/h4-15,20,26H,1,16-19,33H2,2-3H3,(H,34,38)(H,35,39)/b15-14-,23-5+/t26-/m1/s1
InChIKeyHLNFVLNJKWKQHW-YIAIJRBZSA-N
XLogP3.95
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.68
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(C)C)cc2)C1.
What is the InChIKey of (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?
The InChIKey is HLNFVLNJKWKQHW-YIAIJRBZSA-N. The full InChI is InChI=1S/C29H34F3N5O5S/c1-4-5-23(14-15-33)35-28(39)36-16-17-37(43(40,41)25-12-10-24(11-13-25)42-29(30,31)32)26(19-36)27(38)34-18-21-6-8-22(9-7-21)20(2)3/h4-15,20,26H,1,16-19,33H2,2-3H3,(H,34,38)(H,35,39)/b15-14-,23-5+/t26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.68 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89217079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).