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

C25H31F3N6O4S — CID 174489273

IUPACN-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
SMILESCC1(C)C(=O)N(c2cc(C(F)(F)F)cs2)C(=O)N1Cc1ccnc(NC(=O)CCN2CCN(CCO)CC2)c1
InChIInChI=1S/C25H31F3N6O4S/c1-24(2)22(37)34(21-14-18(16-39-21)25(26,27)28)23(38)33(24)15-17-3-5-29-19(13-17)30-20(36)4-6-31-7-9-32(10-8-31)11-12-35/h3,5,13-14,16,35H,4,6-12,15H2,1-2H3,(H,29,30,36)
InChIKeyRQSKTMQGVKFSJI-UHFFFAOYSA-N
MW568.62 g/mol
LogP2.85
Rot. Bonds9

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

N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide (PubChem CID 174489273) has the molecular formula C25H31F3N6O4S and a molecular weight of 568.62 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-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
PubChem CID174489273
Molecular FormulaC25H31F3N6O4S
Molecular Weight568.62 g/mol
Exact Mass568.21
IUPAC NameN-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
SMILESCC1(C)C(=O)N(c2cc(C(F)(F)F)cs2)C(=O)N1Cc1ccnc(NC(=O)CCN2CCN(CCO)CC2)c1
InChIInChI=1S/C25H31F3N6O4S/c1-24(2)22(37)34(21-14-18(16-39-21)25(26,27)28)23(38)33(24)15-17-3-5-29-19(13-17)30-20(36)4-6-31-7-9-32(10-8-31)11-12-35/h3,5,13-14,16,35H,4,6-12,15H2,1-2H3,(H,29,30,36)
InChIKeyRQSKTMQGVKFSJI-UHFFFAOYSA-N
XLogP2.85
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide with MolForge

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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-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide (CID 174489273) is N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide is CC1(C)C(=O)N(c2cc(C(F)(F)F)cs2)C(=O)N1Cc1ccnc(NC(=O)CCN2CCN(CCO)CC2)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-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide?
The InChIKey is RQSKTMQGVKFSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O4S/c1-24(2)22(37)34(21-14-18(16-39-21)25(26,27)28)23(38)33(24)15-17-3-5-29-19(13-17)30-20(36)4-6-31-7-9-32(10-8-31)11-12-35/h3,5,13-14,16,35H,4,6-12,15H2,1-2H3,(H,29,30,36).
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-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide?
N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]-2-pyridinyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide has a molecular weight of 568.62 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 174489273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).