N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide

C27H29ClF3N3O2 — CID 91043006

IUPACN-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide
SMILESCNc1ccc(Cl)nc1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H29ClF3N3O2/c1-26(2,3)20-10-8-19(9-11-20)17-34(25(35)24-22(32-4)12-13-23(28)33-24)15-14-18-6-5-7-21(16-18)36-27(29,30)31/h5-13,16,32H,14-15,17H2,1-4H3
InChIKeyFDVUWXUIYBYDHP-UHFFFAOYSA-N
MW520.00 g/mol
LogP6.86
Rot. Bonds8

About N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide

N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide (PubChem CID 91043006) has the molecular formula C27H29ClF3N3O2 and a molecular weight of 520.00 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide
PubChem CID91043006
Molecular FormulaC27H29ClF3N3O2
Molecular Weight520.00 g/mol
Exact Mass519.19
IUPAC NameN-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide
SMILESCNc1ccc(Cl)nc1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H29ClF3N3O2/c1-26(2,3)20-10-8-19(9-11-20)17-34(25(35)24-22(32-4)12-13-23(28)33-24)15-14-18-6-5-7-21(16-18)36-27(29,30)31/h5-13,16,32H,14-15,17H2,1-4H3
InChIKeyFDVUWXUIYBYDHP-UHFFFAOYSA-N
XLogP6.86
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.00
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide
CID 91029985
6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide
CID 91020396
6-chloro-3-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]pyridine-2-carboxamide
CID 91453050
N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
CID 91616648
N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide
CID 91034589
N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
CID 91010489
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide
CID 68701100
N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 160619672
3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 68698818
2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 87543735
N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 24760562
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)benzamide
CID 68702574

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide (CID 91043006) is N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide is CNc1ccc(Cl)nc1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide?
The InChIKey is FDVUWXUIYBYDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N3O2/c1-26(2,3)20-10-8-19(9-11-20)17-34(25(35)24-22(32-4)12-13-23(28)33-24)15-14-18-6-5-7-21(16-18)36-27(29,30)31/h5-13,16,32H,14-15,17H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide?
N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide has a molecular weight of 520.00 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 91043006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).