N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide

About N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide

N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 162592104) has the molecular formula C30H40F3N3O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID	162592104
Molecular Formula	C30H40F3N3O3
Molecular Weight	547.66 g/mol
Exact Mass	547.30
IUPAC Name	N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide
SMILES	Cc1c(C2OC2NC2COC2)cc(-c2cc(C(=O)N(C)C(C)(C)C)cc(C(F)(F)F)c2)n1CC1CCCCC1
InChI	InChI=1S/C30H40F3N3O3/c1-18-24(26-27(39-26)34-23-16-38-17-23)14-25(36(18)15-19-9-7-6-8-10-19)20-11-21(13-22(12-20)30(31,32)33)28(37)35(5)29(2,3)4/h11-14,19,23,26-27,34H,6-10,15-17H2,1-5H3
InChIKey	KBZOARWHHGDBHC-UHFFFAOYSA-N
XLogP	6.32
TPSA	59.03 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide?

The IUPAC name of N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide (CID 162592104) is N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide is Cc1c(C2OC2NC2COC2)cc(-c2cc(C(=O)N(C)C(C)(C)C)cc(C(F)(F)F)c2)n1CC1CCCCC1.

What is the InChIKey of N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide?

The InChIKey is KBZOARWHHGDBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N3O3/c1-18-24(26-27(39-26)34-23-16-38-17-23)14-25(36(18)15-19-9-7-6-8-10-19)20-11-21(13-22(12-20)30(31,32)33)28(37)35(5)29(2,3)4/h11-14,19,23,26-27,34H,6-10,15-17H2,1-5H3.

What are the key properties of N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide?

N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 547.66 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162592104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).