N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

C25H26ClF3N4O2 — CID 118380367

IUPACN-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
SMILESCOc1nc(-c2ccc(C(C)C)cc2)nc(-c2cc(CNC(=O)C(C)(C)C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C25H26ClF3N4O2/c1-14(2)16-7-9-17(10-8-16)20-31-21(33-23(32-20)35-5)18-12-15(6-11-19(18)26)13-30-22(34)24(3,4)25(27,28)29/h6-12,14H,13H2,1-5H3,(H,30,34)
InChIKeyHPNAVDXDPAGSFZ-UHFFFAOYSA-N
MW506.96 g/mol
LogP6.20
Rot. Bonds7

About N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 118380367) has the molecular formula C25H26ClF3N4O2 and a molecular weight of 506.96 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
PubChem CID118380367
Molecular FormulaC25H26ClF3N4O2
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC NameN-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
SMILESCOc1nc(-c2ccc(C(C)C)cc2)nc(-c2cc(CNC(=O)C(C)(C)C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C25H26ClF3N4O2/c1-14(2)16-7-9-17(10-8-16)20-31-21(33-23(32-20)35-5)18-12-15(6-11-19(18)26)13-30-22(34)24(3,4)25(27,28)29/h6-12,14H,13H2,1-5H3,(H,30,34)
InChIKeyHPNAVDXDPAGSFZ-UHFFFAOYSA-N
XLogP6.20
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 118380367) is N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is COc1nc(-c2ccc(C(C)C)cc2)nc(-c2cc(CNC(=O)C(C)(C)C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The InChIKey is HPNAVDXDPAGSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c1-14(2)16-7-9-17(10-8-16)20-31-21(33-23(32-20)35-5)18-12-15(6-11-19(18)26)13-30-22(34)24(3,4)25(27,28)29/h6-12,14H,13H2,1-5H3,(H,30,34).
What are the key properties of N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide has a molecular weight of 506.96 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 118380367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).