N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

About N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 59691530) has the molecular formula C37H41BrF2N4O3 and a molecular weight of 707.66 g/mol. Its IUPAC name is N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name	N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID	59691530
Molecular Formula	C37H41BrF2N4O3
Molecular Weight	707.66 g/mol
Exact Mass	706.23
IUPAC Name	N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILES	O=C(N[C@@H](CCN1CCC2(CC1)C(=O)N(Cc1ccc(Br)cc1)C(=O)N2Cc1ccccc1)c1ccccc1)C1CCC(F)(F)CC1
InChI	InChI=1S/C37H41BrF2N4O3/c38-31-13-11-28(12-14-31)25-43-34(46)36(44(35(43)47)26-27-7-3-1-4-8-27)20-23-42(24-21-36)22-17-32(29-9-5-2-6-10-29)41-33(45)30-15-18-37(39,40)19-16-30/h1-14,30,32H,15-26H2,(H,41,45)/t32-/m0/s1
InChIKey	HQRUEHRSGISNTI-YTTGMZPUSA-N
XLogP	7.32
TPSA	72.96 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.66
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 59691530) is N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is O=C(N[C@@H](CCN1CCC2(CC1)C(=O)N(Cc1ccc(Br)cc1)C(=O)N2Cc1ccccc1)c1ccccc1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is HQRUEHRSGISNTI-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H41BrF2N4O3/c38-31-13-11-28(12-14-31)25-43-34(46)36(44(35(43)47)26-27-7-3-1-4-8-27)20-23-42(24-21-36)22-17-32(29-9-5-2-6-10-29)41-33(45)30-15-18-37(39,40)19-16-30/h1-14,30,32H,15-26H2,(H,41,45)/t32-/m0/s1.

What are the key properties of N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 707.66 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 59691530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).