N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C28H39FN4O2 — CID 89278277

IUPACN-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=C/C=C(\C=C(/N)c1ccc(F)cc1)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1
InChIInChI=1S/C28H39FN4O2/c1-4-9-22(18-24(30)20-13-15-23(29)16-14-20)25-12-8-17-33(25)28(35)26(21-10-6-5-7-11-21)32-27(34)19(2)31-3/h4,9,13-16,18-19,21,25-26,31H,1,5-8,10-12,17,30H2,2-3H3,(H,32,34)/b22-9+,24-18-
InChIKeyIZLMXCOTNBAPGQ-MXANLBNNSA-N
MW482.64 g/mol
LogP3.90
Rot. Bonds9

About N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 89278277) has the molecular formula C28H39FN4O2 and a molecular weight of 482.64 g/mol. Its IUPAC name is N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID89278277
Molecular FormulaC28H39FN4O2
Molecular Weight482.64 g/mol
Exact Mass482.31
IUPAC NameN-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=C/C=C(\C=C(/N)c1ccc(F)cc1)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1
InChIInChI=1S/C28H39FN4O2/c1-4-9-22(18-24(30)20-13-15-23(29)16-14-20)25-12-8-17-33(25)28(35)26(21-10-6-5-7-11-21)32-27(34)19(2)31-3/h4,9,13-16,18-19,21,25-26,31H,1,5-8,10-12,17,30H2,2-3H3,(H,32,34)/b22-9+,24-18-
InChIKeyIZLMXCOTNBAPGQ-MXANLBNNSA-N
XLogP3.90
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 89278277) is N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is C=C/C=C(\C=C(/N)c1ccc(F)cc1)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1.
What is the InChIKey of N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is IZLMXCOTNBAPGQ-MXANLBNNSA-N. The full InChI is InChI=1S/C28H39FN4O2/c1-4-9-22(18-24(30)20-13-15-23(29)16-14-20)25-12-8-17-33(25)28(35)26(21-10-6-5-7-11-21)32-27(34)19(2)31-3/h4,9,13-16,18-19,21,25-26,31H,1,5-8,10-12,17,30H2,2-3H3,(H,32,34)/b22-9+,24-18-.
What are the key properties of N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 482.64 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(1Z,3E)-1-amino-1-(4-fluorophenyl)hexa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 89278277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).