8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

About 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 86584187) has the molecular formula C27H22ClF6N5O3 and a molecular weight of 613.95 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name	8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID	86584187
Molecular Formula	C27H22ClF6N5O3
Molecular Weight	613.95 g/mol
Exact Mass	613.13
IUPAC Name	8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILES	Cn1ccnc1CN1C(=O)N(c2ccccc2Cl)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O
InChI	InChI=1S/C27H22ClF6N5O3/c1-36-11-8-35-21(36)15-38-23(41)25(39(24(38)42)20-5-3-2-4-19(20)28)6-9-37(10-7-25)22(40)16-12-17(26(29,30)31)14-18(13-16)27(32,33)34/h2-5,8,11-14H,6-7,9-10,15H2,1H3
InChIKey	QYDMBEPLGBDHRU-UHFFFAOYSA-N
XLogP	5.75
TPSA	78.75 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.95
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 86584187) is 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cn1ccnc1CN1C(=O)N(c2ccccc2Cl)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O.

What is the InChIKey of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is QYDMBEPLGBDHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF6N5O3/c1-36-11-8-35-21(36)15-38-23(41)25(39(24(38)42)20-5-3-2-4-19(20)28)6-9-37(10-7-25)22(40)16-12-17(26(29,30)31)14-18(13-16)27(32,33)34/h2-5,8,11-14H,6-7,9-10,15H2,1H3.

What are the key properties of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 613.95 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 86584187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).