(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C23H25F3N4O3 — CID 69029163

IUPAC(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C23H25F3N4O3/c1-33-18-4-2-15(3-5-18)28-23(32)30-12-16-9-17(30)11-29(16)22(31)8-14(27)6-13-7-20(25)21(26)10-19(13)24/h2-5,7,10,14,16-17H,6,8-9,11-12,27H2,1H3,(H,28,32)/t14-,16+,17+/m1/s1
InChIKeyHKXQSMIZIHJQQV-PVAVHDDUSA-N
MW462.47 g/mol
LogP2.89
Rot. Bonds6

About (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 69029163) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID69029163
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C23H25F3N4O3/c1-33-18-4-2-15(3-5-18)28-23(32)30-12-16-9-17(30)11-29(16)22(31)8-14(27)6-13-7-20(25)21(26)10-19(13)24/h2-5,7,10,14,16-17H,6,8-9,11-12,27H2,1H3,(H,28,32)/t14-,16+,17+/m1/s1
InChIKeyHKXQSMIZIHJQQV-PVAVHDDUSA-N
XLogP2.89
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 24753456
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
CID 25057657
ethyl 2-[4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 25112622
methyl (2R)-2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate
CID 59200111
3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 142882752
(3R)-3-amino-1-[1-(4-methoxyphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44515257
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate
CID 143837046
methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
CID 74926859
(2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712771
(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide
CID 57498652
ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate
CID 143724101
(4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 163202911

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 69029163) is (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is COc1ccc(NC(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.
What is the InChIKey of (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HKXQSMIZIHJQQV-PVAVHDDUSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-33-18-4-2-15(3-5-18)28-23(32)30-12-16-9-17(30)11-29(16)22(31)8-14(27)6-13-7-20(25)21(26)10-19(13)24/h2-5,7,10,14,16-17H,6,8-9,11-12,27H2,1H3,(H,28,32)/t14-,16+,17+/m1/s1.
What are the key properties of (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 69029163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).