(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

About (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162649434) has the molecular formula C30H41F3N4O3 and a molecular weight of 562.68 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name	(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID	162649434
Molecular Formula	C30H41F3N4O3
Molecular Weight	562.68 g/mol
Exact Mass	562.31
IUPAC Name	(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILES	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(F)(F)F)ccc2OC)[nH]1
InChI	InChI=1S/C30H41F3N4O3/c1-4-21(38)9-7-6-8-10-24(36-28(39)23-18-29(23)13-15-37(5-2)16-14-29)27-34-19-25(35-27)22-17-20(30(31,32)33)11-12-26(22)40-3/h11-12,17,19,23-24H,4-10,13-16,18H2,1-3H3,(H,34,35)(H,36,39)/t23-,24+/m1/s1
InChIKey	HSFRSCKOBBRJQG-RPWUZVMVSA-N
XLogP	6.31
TPSA	87.32 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162649434) is (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(F)(F)F)ccc2OC)[nH]1.

What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is HSFRSCKOBBRJQG-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H41F3N4O3/c1-4-21(38)9-7-6-8-10-24(36-28(39)23-18-29(23)13-15-37(5-2)16-14-29)27-34-19-25(35-27)22-17-20(30(31,32)33)11-12-26(22)40-3/h11-12,17,19,23-24H,4-10,13-16,18H2,1-3H3,(H,34,35)(H,36,39)/t23-,24+/m1/s1.

What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 562.68 g/mol, XLogP of 6.31, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-ethyl-N-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162649434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).