N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C26H37FN4O2 — CID 89278273

IUPACN-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=C(/C=C(\N)c1ccc(F)cc1)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1
InChIInChI=1S/C26H37FN4O2/c1-17(16-22(28)19-11-13-21(27)14-12-19)23-10-7-15-31(23)26(33)24(20-8-5-4-6-9-20)30-25(32)18(2)29-3/h11-14,16,18,20,23-24,29H,1,4-10,15,28H2,2-3H3,(H,30,32)/b22-16-
InChIKeyDKTZYSFCSRMOAN-JWGURIENSA-N
MW456.61 g/mol
LogP3.35
Rot. Bonds8

About N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 89278273) has the molecular formula C26H37FN4O2 and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID89278273
Molecular FormulaC26H37FN4O2
Molecular Weight456.61 g/mol
Exact Mass456.29
IUPAC NameN-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESC=C(/C=C(\N)c1ccc(F)cc1)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1
InChIInChI=1S/C26H37FN4O2/c1-17(16-22(28)19-11-13-21(27)14-12-19)23-10-7-15-31(23)26(33)24(20-8-5-4-6-9-20)30-25(32)18(2)29-3/h11-14,16,18,20,23-24,29H,1,4-10,15,28H2,2-3H3,(H,30,32)/b22-16-
InChIKeyDKTZYSFCSRMOAN-JWGURIENSA-N
XLogP3.35
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.35
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-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 89278273) is N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is 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-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is DKTZYSFCSRMOAN-JWGURIENSA-N. The full InChI is InChI=1S/C26H37FN4O2/c1-17(16-22(28)19-11-13-21(27)14-12-19)23-10-7-15-31(23)26(33)24(20-8-5-4-6-9-20)30-25(32)18(2)29-3/h11-14,16,18,20,23-24,29H,1,4-10,15,28H2,2-3H3,(H,30,32)/b22-16-.
What are the key properties of N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 456.61 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 89278273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).