N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

C45H42Br2F12N4O4 — CID 165047778

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.O=C(CCNC1CCc2cc(Br)ccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25BrF6N2O3.C20H17BrF6N2O/c1-23(2,3)37-22(36)34(20-7-4-14-10-17(26)5-6-19(14)20)9-8-21(35)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32;21-14-2-3-16-11(7-14)1-4-17(16)28-6-5-18(30)29-15-9-12(19(22,23)24)8-13(10-15)20(25,26)27/h5-6,10-13,20H,4,7-9H2,1-3H3,(H,33,35);2-3,7-10,17,28H,1,4-6H2,(H,29,30)
InChIKeyPEGJAAZPXHQNHW-UHFFFAOYSA-N
MW1090.64 g/mol
LogP13.83
Rot. Bonds10

About N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (PubChem CID 165047778) has the molecular formula C45H42Br2F12N4O4 and a molecular weight of 1090.64 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
PubChem CID165047778
Molecular FormulaC45H42Br2F12N4O4
Molecular Weight1090.64 g/mol
Exact Mass1088.14
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.O=C(CCNC1CCc2cc(Br)ccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25BrF6N2O3.C20H17BrF6N2O/c1-23(2,3)37-22(36)34(20-7-4-14-10-17(26)5-6-19(14)20)9-8-21(35)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32;21-14-2-3-16-11(7-14)1-4-17(16)28-6-5-18(30)29-15-9-12(19(22,23)24)8-13(10-15)20(25,26)27/h5-6,10-13,20H,4,7-9H2,1-3H3,(H,33,35);2-3,7-10,17,28H,1,4-6H2,(H,29,30)
InChIKeyPEGJAAZPXHQNHW-UHFFFAOYSA-N
XLogP13.83
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.64
LogP ≤ 513.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate 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 N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (CID 165047778) is N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate is CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(Br)ccc21.O=C(CCNC1CCc2cc(Br)ccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The InChIKey is PEGJAAZPXHQNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF6N2O3.C20H17BrF6N2O/c1-23(2,3)37-22(36)34(20-7-4-14-10-17(26)5-6-19(14)20)9-8-21(35)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32;21-14-2-3-16-11(7-14)1-4-17(16)28-6-5-18(30)29-15-9-12(19(22,23)24)8-13(10-15)20(25,26)27/h5-6,10-13,20H,4,7-9H2,1-3H3,(H,33,35);2-3,7-10,17,28H,1,4-6H2,(H,29,30).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate has a molecular weight of 1090.64 g/mol, XLogP of 13.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanamide;tert-butyl N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate is sourced from PubChem (CID 165047778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).