N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide

C27H29F4N3O — CID 154663608

IUPACN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide
SMILESNc1cc(NCc2ccc(C(F)(F)F)cc2)ccc1NC(=O)CCCCCCc1ccc(F)cc1
InChIInChI=1S/C27H29F4N3O/c28-22-13-9-19(10-14-22)5-3-1-2-4-6-26(35)34-25-16-15-23(17-24(25)32)33-18-20-7-11-21(12-8-20)27(29,30)31/h7-17,33H,1-6,18,32H2,(H,34,35)
InChIKeyLECBVEQUPJEQIO-UHFFFAOYSA-N
MW487.54 g/mol
LogP7.17
Rot. Bonds11

About N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide

N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide (PubChem CID 154663608) has the molecular formula C27H29F4N3O and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide.

Molecular Properties

Compound NameN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide
PubChem CID154663608
Molecular FormulaC27H29F4N3O
Molecular Weight487.54 g/mol
Exact Mass487.22
IUPAC NameN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide
SMILESNc1cc(NCc2ccc(C(F)(F)F)cc2)ccc1NC(=O)CCCCCCc1ccc(F)cc1
InChIInChI=1S/C27H29F4N3O/c28-22-13-9-19(10-14-22)5-3-1-2-4-6-26(35)34-25-16-15-23(17-24(25)32)33-18-20-7-11-21(12-8-20)27(29,30)31/h7-17,33H,1-6,18,32H2,(H,34,35)
InChIKeyLECBVEQUPJEQIO-UHFFFAOYSA-N
XLogP7.17
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-9,10-difluorodecanamide
CID 154663635
N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide
CID 45255100
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide
CID 166970035
N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
CID 154663601
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 167224940
N-[2-fluoro-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]butanamide
CID 10066693
hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 137420687
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide
CID 154663641
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-9,10-difluorodecanamide
CID 154663732
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide?
The IUPAC name of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide (CID 154663608) is N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide.
What is the SMILES notation for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide?
The canonical SMILES for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide is Nc1cc(NCc2ccc(C(F)(F)F)cc2)ccc1NC(=O)CCCCCCc1ccc(F)cc1.
What is the InChIKey of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide?
The InChIKey is LECBVEQUPJEQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O/c28-22-13-9-19(10-14-22)5-3-1-2-4-6-26(35)34-25-16-15-23(17-24(25)32)33-18-20-7-11-21(12-8-20)27(29,30)31/h7-17,33H,1-6,18,32H2,(H,34,35).
What are the key properties of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide?
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide has a molecular weight of 487.54 g/mol, XLogP of 7.17, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide is sourced from PubChem (CID 154663608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).