4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

C31H37F4N5O5 — CID 118417251

IUPAC4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(CCN(C)C)CN2c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H37F4N5O5/c1-19(2)25(36-26(41)23-17-21(31(33,34)35)7-10-24(23)32)27(42)38-13-11-30(12-14-38)29(45)39(16-15-37(3)4)18-40(30)22-8-5-20(6-9-22)28(43)44/h5-10,17,19,25H,11-16,18H2,1-4H3,(H,36,41)(H,43,44)/t25-/m1/s1
InChIKeyFBPXBCANIWAMAK-RUZDIDTESA-N
MW635.66 g/mol
LogP3.53
Rot. Bonds9

About 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (PubChem CID 118417251) has the molecular formula C31H37F4N5O5 and a molecular weight of 635.66 g/mol. Its IUPAC name is 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
PubChem CID118417251
Molecular FormulaC31H37F4N5O5
Molecular Weight635.66 g/mol
Exact Mass635.27
IUPAC Name4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(CCN(C)C)CN2c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H37F4N5O5/c1-19(2)25(36-26(41)23-17-21(31(33,34)35)7-10-24(23)32)27(42)38-13-11-30(12-14-38)29(45)39(16-15-37(3)4)18-40(30)22-8-5-20(6-9-22)28(43)44/h5-10,17,19,25H,11-16,18H2,1-4H3,(H,36,41)(H,43,44)/t25-/m1/s1
InChIKeyFBPXBCANIWAMAK-RUZDIDTESA-N
XLogP3.53
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.66
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
The IUPAC name of 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (CID 118417251) is 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(CCN(C)C)CN2c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
The InChIKey is FBPXBCANIWAMAK-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37F4N5O5/c1-19(2)25(36-26(41)23-17-21(31(33,34)35)7-10-24(23)32)27(42)38-13-11-30(12-14-38)29(45)39(16-15-37(3)4)18-40(30)22-8-5-20(6-9-22)28(43)44/h5-10,17,19,25H,11-16,18H2,1-4H3,(H,36,41)(H,43,44)/t25-/m1/s1.
What are the key properties of 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid has a molecular weight of 635.66 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dimethylamino)ethyl]-8-[(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is sourced from PubChem (CID 118417251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).