4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide

C22H31F3N4O3 — CID 55515505

IUPAC4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C22H31F3N4O3/c1-2-13-29(14-18(30)28-17-11-10-16(23)20(24)21(17)25)19(31)9-6-12-26-22(32)27-15-7-4-3-5-8-15/h10-11,15H,2-9,12-14H2,1H3,(H,28,30)(H2,26,27,32)
InChIKeyBSLMZUOOUUJMDN-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.69
Rot. Bonds10

About 4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide

4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide (PubChem CID 55515505) has the molecular formula C22H31F3N4O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide
PubChem CID55515505
Molecular FormulaC22H31F3N4O3
Molecular Weight456.51 g/mol
Exact Mass456.23
IUPAC Name4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C22H31F3N4O3/c1-2-13-29(14-18(30)28-17-11-10-16(23)20(24)21(17)25)19(31)9-6-12-26-22(32)27-15-7-4-3-5-8-15/h10-11,15H,2-9,12-14H2,1H3,(H,28,30)(H2,26,27,32)
InChIKeyBSLMZUOOUUJMDN-UHFFFAOYSA-N
XLogP3.69
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid
CID 119204747
2-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 27104198
3-(cyclopentylamino)-N-(2,3,4-trifluorophenyl)propanamide
CID 109013773
3-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylcyclohexane-1-carboxamide;hydrochloride
CID 119682416
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyrrolidine-3-carboxamide
CID 119682443
cis-(1R,3S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51958265
N-[4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-4-oxobutyl]-4-fluorobenzamide
CID 60572761
3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyridine-4-carboxamide
CID 27773073
4-iodo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773080
N-(3-methoxypropyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide
CID 78787969
2-[[2-(2-propoxyphenoxy)acetyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 29403471

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide (CID 55515505) is 4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCNC(=O)NC1CCCCC1.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide?
The InChIKey is BSLMZUOOUUJMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O3/c1-2-13-29(14-18(30)28-17-11-10-16(23)20(24)21(17)25)19(31)9-6-12-26-22(32)27-15-7-4-3-5-8-15/h10-11,15H,2-9,12-14H2,1H3,(H,28,30)(H2,26,27,32).
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide?
4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide has a molecular weight of 456.51 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide is sourced from PubChem (CID 55515505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).