5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide

C24H35F3N6O2 — CID 123160224

IUPAC5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccccc1NCCN1C(C(=O)NC2CCCC(C(F)(F)F)C2)CC(CC)C1N
InChIInChI=1S/C24H35F3N6O2/c1-2-14-12-19(23(35)32-16-7-5-6-15(13-16)24(25,26)27)33(21(14)29)11-10-31-18-9-4-3-8-17(18)20(28)22(30)34/h3-4,8-9,14-16,19,21,28,31H,2,5-7,10-13,29H2,1H3,(H2,30,34)(H,32,35)/b28-20-
InChIKeyNZUICHXYZVWRGL-RRAHZORUSA-N
MW496.58 g/mol
LogP2.57
Rot. Bonds9

About 5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide

5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 123160224) has the molecular formula C24H35F3N6O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID123160224
Molecular FormulaC24H35F3N6O2
Molecular Weight496.58 g/mol
Exact Mass496.28
IUPAC Name5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccccc1NCCN1C(C(=O)NC2CCCC(C(F)(F)F)C2)CC(CC)C1N
InChIInChI=1S/C24H35F3N6O2/c1-2-14-12-19(23(35)32-16-7-5-6-15(13-16)24(25,26)27)33(21(14)29)11-10-31-18-9-4-3-8-17(18)20(28)22(30)34/h3-4,8-9,14-16,19,21,28,31H,2,5-7,10-13,29H2,1H3,(H2,30,34)(H,32,35)/b28-20-
InChIKeyNZUICHXYZVWRGL-RRAHZORUSA-N
XLogP2.57
TPSA137.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide
CID 90063252
1-(2-fluorophenyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534093
1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534298
2-(ethylamino)-N-(3-methylcyclohexyl)benzamide
CID 62169337
(1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 130315237
N-[2-[[3-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 24658665
N-[3-oxo-3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]benzamide
CID 18147759
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 18169395
N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]cyclobutanecarboxamide
CID 94606396
1-phenylmethoxy-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 36969496
6-bromo-N-[3-(trifluoromethyl)cyclohexyl]pyridine-2-carboxamide
CID 103875087
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide
CID 123421024

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of 5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide (CID 123160224) is 5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide is [H]/N=C(\C(N)=O)c1ccccc1NCCN1C(C(=O)NC2CCCC(C(F)(F)F)C2)CC(CC)C1N.
What is the InChIKey of 5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is NZUICHXYZVWRGL-RRAHZORUSA-N. The full InChI is InChI=1S/C24H35F3N6O2/c1-2-14-12-19(23(35)32-16-7-5-6-15(13-16)24(25,26)27)33(21(14)29)11-10-31-18-9-4-3-8-17(18)20(28)22(30)34/h3-4,8-9,14-16,19,21,28,31H,2,5-7,10-13,29H2,1H3,(H2,30,34)(H,32,35)/b28-20-.
What are the key properties of 5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide?
5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 2.57, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]ethyl]-4-ethyl-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123160224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).