N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide

C24H35F3N4O3 — CID 87617114

IUPACN'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide
SMILESCc1ccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCCNC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H35F3N4O3/c1-17-4-6-18(7-5-17)16-23(31(2)3)12-10-19(11-13-23)30-21(33)9-8-20(32)28-14-15-29-22(34)24(25,26)27/h4-7,19H,8-16H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)
InChIKeyFQXBFTNSNNFFFG-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.47
Rot. Bonds10

About N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide

N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide (PubChem CID 87617114) has the molecular formula C24H35F3N4O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide.

Molecular Properties

Compound NameN'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide
PubChem CID87617114
Molecular FormulaC24H35F3N4O3
Molecular Weight484.56 g/mol
Exact Mass484.27
IUPAC NameN'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide
SMILESCc1ccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCCNC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H35F3N4O3/c1-17-4-6-18(7-5-17)16-23(31(2)3)12-10-19(11-13-23)30-21(33)9-8-20(32)28-14-15-29-22(34)24(25,26)27/h4-7,19H,8-16H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)
InChIKeyFQXBFTNSNNFFFG-UHFFFAOYSA-N
XLogP2.47
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide?
The IUPAC name of N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide (CID 87617114) is N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide.
What is the SMILES notation for N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide?
The canonical SMILES for N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide is Cc1ccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCCNC(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide?
The InChIKey is FQXBFTNSNNFFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N4O3/c1-17-4-6-18(7-5-17)16-23(31(2)3)12-10-19(11-13-23)30-21(33)9-8-20(32)28-14-15-29-22(34)24(25,26)27/h4-7,19H,8-16H2,1-3H3,(H,28,32)(H,29,34)(H,30,33).
What are the key properties of N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide?
N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide has a molecular weight of 484.56 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide is sourced from PubChem (CID 87617114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).