N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide

C27H28F3N5O3S — CID 174503775

IUPACN-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide
SMILESCC1(C)C(=O)N(c2cc(C(F)(F)F)cs2)C(=O)N1Cc1ccnc(NC(=O)CCNCCc2ccccc2)c1
InChIInChI=1S/C27H28F3N5O3S/c1-26(2)24(37)35(23-15-20(17-39-23)27(28,29)30)25(38)34(26)16-19-9-13-32-21(14-19)33-22(36)10-12-31-11-8-18-6-4-3-5-7-18/h3-7,9,13-15,17,31H,8,10-12,16H2,1-2H3,(H,32,33,36)
InChIKeyRPYHTIACFLZPFB-UHFFFAOYSA-N
MW559.61 g/mol
LogP5.07
Rot. Bonds10

About N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide

N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide (PubChem CID 174503775) has the molecular formula C27H28F3N5O3S and a molecular weight of 559.61 g/mol. Its IUPAC name is N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide.

Molecular Properties

Compound NameN-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide
PubChem CID174503775
Molecular FormulaC27H28F3N5O3S
Molecular Weight559.61 g/mol
Exact Mass559.19
IUPAC NameN-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide
SMILESCC1(C)C(=O)N(c2cc(C(F)(F)F)cs2)C(=O)N1Cc1ccnc(NC(=O)CCNCCc2ccccc2)c1
InChIInChI=1S/C27H28F3N5O3S/c1-26(2)24(37)35(23-15-20(17-39-23)27(28,29)30)25(38)34(26)16-19-9-13-32-21(14-19)33-22(36)10-12-31-11-8-18-6-4-3-5-7-18/h3-7,9,13-15,17,31H,8,10-12,16H2,1-2H3,(H,32,33,36)
InChIKeyRPYHTIACFLZPFB-UHFFFAOYSA-N
XLogP5.07
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide?
The IUPAC name of N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide (CID 174503775) is N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide.
What is the SMILES notation for N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide?
The canonical SMILES for N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide is CC1(C)C(=O)N(c2cc(C(F)(F)F)cs2)C(=O)N1Cc1ccnc(NC(=O)CCNCCc2ccccc2)c1.
What is the InChIKey of N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide?
The InChIKey is RPYHTIACFLZPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3S/c1-26(2)24(37)35(23-15-20(17-39-23)27(28,29)30)25(38)34(26)16-19-9-13-32-21(14-19)33-22(36)10-12-31-11-8-18-6-4-3-5-7-18/h3-7,9,13-15,17,31H,8,10-12,16H2,1-2H3,(H,32,33,36).
What are the key properties of N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide?
N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide has a molecular weight of 559.61 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-(2-phenylethylamino)propanamide is sourced from PubChem (CID 174503775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).