N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide

C29H29F4N5O4 — CID 118417428

IUPACN-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2Cc1ccc(C#N)cc1
InChIInChI=1S/C29H29F4N5O4/c1-17(2)23(35-24(39)21-14-20(29(31,32)33)8-9-22(21)30)25(40)37-12-10-28(11-13-37)26(41)36(3)27(42)38(28)16-19-6-4-18(15-34)5-7-19/h4-9,14,17,23H,10-13,16H2,1-3H3,(H,35,39)/t23-/m1/s1
InChIKeyUDPBOQDAZUOVNC-HSZRJFAPSA-N
MW587.57 g/mol
LogP3.93
Rot. Bonds6

About N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 118417428) has the molecular formula C29H29F4N5O4 and a molecular weight of 587.57 g/mol. Its IUPAC name is N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID118417428
Molecular FormulaC29H29F4N5O4
Molecular Weight587.57 g/mol
Exact Mass587.22
IUPAC NameN-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2Cc1ccc(C#N)cc1
InChIInChI=1S/C29H29F4N5O4/c1-17(2)23(35-24(39)21-14-20(29(31,32)33)8-9-22(21)30)25(40)37-12-10-28(11-13-37)26(41)36(3)27(42)38(28)16-19-6-4-18(15-34)5-7-19/h4-9,14,17,23H,10-13,16H2,1-3H3,(H,35,39)/t23-/m1/s1
InChIKeyUDPBOQDAZUOVNC-HSZRJFAPSA-N
XLogP3.93
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 118417428) is N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is UDPBOQDAZUOVNC-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29F4N5O4/c1-17(2)23(35-24(39)21-14-20(29(31,32)33)8-9-22(21)30)25(40)37-12-10-28(11-13-37)26(41)36(3)27(42)38(28)16-19-6-4-18(15-34)5-7-19/h4-9,14,17,23H,10-13,16H2,1-3H3,(H,35,39)/t23-/m1/s1.
What are the key properties of N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 587.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).