3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

C27H29ClF3N3O — CID 67017840

IUPAC3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCc1c(N)cc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C(C)(C)C)nc1
InChIInChI=1S/C27H29ClF3N3O/c1-17-22(13-21(28)14-23(17)32)25(35)34(16-19-8-9-24(33-15-19)26(2,3)4)11-10-18-6-5-7-20(12-18)27(29,30)31/h5-9,12-15H,10-11,16,32H2,1-4H3
InChIKeyKERFTKHUUWBICZ-UHFFFAOYSA-N
MW504.00 g/mol
LogP6.83
Rot. Bonds6

About 3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 67017840) has the molecular formula C27H29ClF3N3O and a molecular weight of 504.00 g/mol. Its IUPAC name is 3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID67017840
Molecular FormulaC27H29ClF3N3O
Molecular Weight504.00 g/mol
Exact Mass503.20
IUPAC Name3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCc1c(N)cc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C(C)(C)C)nc1
InChIInChI=1S/C27H29ClF3N3O/c1-17-22(13-21(28)14-23(17)32)25(35)34(16-19-8-9-24(33-15-19)26(2,3)4)11-10-18-6-5-7-20(12-18)27(29,30)31/h5-9,12-15H,10-11,16,32H2,1-4H3
InChIKeyKERFTKHUUWBICZ-UHFFFAOYSA-N
XLogP6.83
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.00
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 67017840) is 3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is Cc1c(N)cc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C(C)(C)C)nc1.
What is the InChIKey of 3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is KERFTKHUUWBICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N3O/c1-17-22(13-21(28)14-23(17)32)25(35)34(16-19-8-9-24(33-15-19)26(2,3)4)11-10-18-6-5-7-20(12-18)27(29,30)31/h5-9,12-15H,10-11,16,32H2,1-4H3.
What are the key properties of 3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 504.00 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(6-tert-butyl-3-pyridinyl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 67017840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).