N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide

C28H29F4N5O5 — CID 144940646

IUPACN-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCN1C(=O)N(c2ccc(OCC3CNC3)cc2)C2(CCN(C(=O)CNC(=O)c3cc(C(F)(F)F)ccc3F)CC2)C1=O
InChIInChI=1S/C28H29F4N5O5/c1-35-25(40)27(37(26(35)41)19-3-5-20(6-4-19)42-16-17-13-33-14-17)8-10-36(11-9-27)23(38)15-34-24(39)21-12-18(28(30,31)32)2-7-22(21)29/h2-7,12,17,33H,8-11,13-16H2,1H3,(H,34,39)
InChIKeyXQZBHLHXKJQSBN-UHFFFAOYSA-N
MW591.56 g/mol
LogP2.63
Rot. Bonds7

About N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 144940646) has the molecular formula C28H29F4N5O5 and a molecular weight of 591.56 g/mol. Its IUPAC name is N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID144940646
Molecular FormulaC28H29F4N5O5
Molecular Weight591.56 g/mol
Exact Mass591.21
IUPAC NameN-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCN1C(=O)N(c2ccc(OCC3CNC3)cc2)C2(CCN(C(=O)CNC(=O)c3cc(C(F)(F)F)ccc3F)CC2)C1=O
InChIInChI=1S/C28H29F4N5O5/c1-35-25(40)27(37(26(35)41)19-3-5-20(6-4-19)42-16-17-13-33-14-17)8-10-36(11-9-27)23(38)15-34-24(39)21-12-18(28(30,31)32)2-7-22(21)29/h2-7,12,17,33H,8-11,13-16H2,1H3,(H,34,39)
InChIKeyXQZBHLHXKJQSBN-UHFFFAOYSA-N
XLogP2.63
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 144940646) is N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide is CN1C(=O)N(c2ccc(OCC3CNC3)cc2)C2(CCN(C(=O)CNC(=O)c3cc(C(F)(F)F)ccc3F)CC2)C1=O.
What is the InChIKey of N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is XQZBHLHXKJQSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O5/c1-35-25(40)27(37(26(35)41)19-3-5-20(6-4-19)42-16-17-13-33-14-17)8-10-36(11-9-27)23(38)15-34-24(39)21-12-18(28(30,31)32)2-7-22(21)29/h2-7,12,17,33H,8-11,13-16H2,1H3,(H,34,39).
What are the key properties of N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 591.56 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(azetidin-3-ylmethoxy)phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 144940646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).