3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline

C44H53BCl3F2N6O8P — CID 158185447

IUPAC3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline
SMILESCC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)O)c2n1CCCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.O=BPCl
InChIInChI=1S/C22H25ClFN3O3.C15H19ClN2O4.C7H8FN.BClHOP/c1-12-11-13(8-9-14(12)24)25-20(29)16-15-7-5-6-10-27(15)18(17(16)23)19(28)21(30)26-22(2,3)4;1-15(2,3)17-13(20)12(19)11-10(16)9(14(21)22)8-6-4-5-7-18(8)11;1-5-4-6(9)2-3-7(5)8;2-4-1-3/h8-9,11H,5-7,10H2,1-4H3,(H,25,29)(H,26,30);4-7H2,1-3H3,(H,17,20)(H,21,22);2-4H,9H2,1H3;4H
InChIKeyFZBXBORRNJTOQT-UHFFFAOYSA-N
MW980.08 g/mol
LogP9.05
Rot. Bonds8

About 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline

3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline (PubChem CID 158185447) has the molecular formula C44H53BCl3F2N6O8P and a molecular weight of 980.08 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline
PubChem CID158185447
Molecular FormulaC44H53BCl3F2N6O8P
Molecular Weight980.08 g/mol
Exact Mass978.28
IUPAC Name3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline
SMILESCC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)O)c2n1CCCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.O=BPCl
InChIInChI=1S/C22H25ClFN3O3.C15H19ClN2O4.C7H8FN.BClHOP/c1-12-11-13(8-9-14(12)24)25-20(29)16-15-7-5-6-10-27(15)18(17(16)23)19(28)21(30)26-22(2,3)4;1-15(2,3)17-13(20)12(19)11-10(16)9(14(21)22)8-6-4-5-7-18(8)11;1-5-4-6(9)2-3-7(5)8;2-4-1-3/h8-9,11H,5-7,10H2,1-4H3,(H,25,29)(H,26,30);4-7H2,1-3H3,(H,17,20)(H,21,22);2-4H,9H2,1H3;4H
InChIKeyFZBXBORRNJTOQT-UHFFFAOYSA-N
XLogP9.05
TPSA211.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.08
LogP ≤ 59.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline 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

CID 157965870
CID 157965870
CID 161299603
CID 161299603
2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline
CID 164973677
5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
CID 164974980
3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
CID 165094915
lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide
CID 167617708

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline?
The IUPAC name of 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline (CID 158185447) is 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline.
What is the SMILES notation for 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline?
The canonical SMILES for 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline is CC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)O)c2n1CCCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.O=BPCl.
What is the InChIKey of 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline?
The InChIKey is FZBXBORRNJTOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3.C15H19ClN2O4.C7H8FN.BClHOP/c1-12-11-13(8-9-14(12)24)25-20(29)16-15-7-5-6-10-27(15)18(17(16)23)19(28)21(30)26-22(2,3)4;1-15(2,3)17-13(20)12(19)11-10(16)9(14(21)22)8-6-4-5-7-18(8)11;1-5-4-6(9)2-3-7(5)8;2-4-1-3/h8-9,11H,5-7,10H2,1-4H3,(H,25,29)(H,26,30);4-7H2,1-3H3,(H,17,20)(H,21,22);2-4H,9H2,1H3;4H.
What are the key properties of 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline?
3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline has a molecular weight of 980.08 g/mol, XLogP of 9.05, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;chloro(oxoboranyl)phosphane;4-fluoro-3-methylaniline is sourced from PubChem (CID 158185447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).