N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride

About N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride

N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride (PubChem CID 69211117) has the molecular formula C28H32ClF3N4O4 and a molecular weight of 581.04 g/mol. Its IUPAC name is N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride.

Molecular Properties

Compound Name	N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride
PubChem CID	69211117
Molecular Formula	C28H32ClF3N4O4
Molecular Weight	581.04 g/mol
Exact Mass	580.21
IUPAC Name	N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride
SMILES	Cl.O=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2=O)c1ccccc1)C1CC1
InChI	InChI=1S/C28H31F3N4O4.ClH/c29-28(30,31)39-22-10-6-19(7-11-22)18-35-25(37)27(33-26(35)38)13-16-34(17-14-27)15-12-23(20-4-2-1-3-5-20)32-24(36)21-8-9-21;/h1-7,10-11,21,23H,8-9,12-18H2,(H,32,36)(H,33,38);1H/t23-;/m0./s1
InChIKey	DDBQZJOFVATPGH-BQAIUKQQSA-N
XLogP	4.55
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.04
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
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 N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride?

The IUPAC name of N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride (CID 69211117) is N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride.

What is the SMILES notation for N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride?

The canonical SMILES for N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride is Cl.O=C(N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2=O)c1ccccc1)C1CC1.

What is the InChIKey of N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride?

The InChIKey is DDBQZJOFVATPGH-BQAIUKQQSA-N. The full InChI is InChI=1S/C28H31F3N4O4.ClH/c29-28(30,31)39-22-10-6-19(7-11-22)18-35-25(37)27(33-26(35)38)13-16-34(17-14-27)15-12-23(20-4-2-1-3-5-20)32-24(36)21-8-9-21;/h1-7,10-11,21,23H,8-9,12-18H2,(H,32,36)(H,33,38);1H/t23-;/m0./s1.

What are the key properties of N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride?

N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride has a molecular weight of 581.04 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride is sourced from PubChem (CID 69211117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).