4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide

C35H39F4N7O2 — CID 67016092

IUPAC4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide
SMILESCC(C)N1CCC(CCNC(=O)c2ccc(-c3nc(NCc4ccc(F)cc4)nc(Nc4cccc(OCC(F)(F)F)c4)n3)cc2)CC1
InChIInChI=1S/C35H39F4N7O2/c1-23(2)46-18-15-24(16-19-46)14-17-40-32(47)27-10-8-26(9-11-27)31-43-33(41-21-25-6-12-28(36)13-7-25)45-34(44-31)42-29-4-3-5-30(20-29)48-22-35(37,38)39/h3-13,20,23-24H,14-19,21-22H2,1-2H3,(H,40,47)(H2,41,42,43,44,45)
InChIKeyRZBIWYWOMWQHPK-UHFFFAOYSA-N
MW665.74 g/mol
LogP7.21
Rot. Bonds13

About 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide

4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide (PubChem CID 67016092) has the molecular formula C35H39F4N7O2 and a molecular weight of 665.74 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide
PubChem CID67016092
Molecular FormulaC35H39F4N7O2
Molecular Weight665.74 g/mol
Exact Mass665.31
IUPAC Name4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide
SMILESCC(C)N1CCC(CCNC(=O)c2ccc(-c3nc(NCc4ccc(F)cc4)nc(Nc4cccc(OCC(F)(F)F)c4)n3)cc2)CC1
InChIInChI=1S/C35H39F4N7O2/c1-23(2)46-18-15-24(16-19-46)14-17-40-32(47)27-10-8-26(9-11-27)31-43-33(41-21-25-6-12-28(36)13-7-25)45-34(44-31)42-29-4-3-5-30(20-29)48-22-35(37,38)39/h3-13,20,23-24H,14-19,21-22H2,1-2H3,(H,40,47)(H2,41,42,43,44,45)
InChIKeyRZBIWYWOMWQHPK-UHFFFAOYSA-N
XLogP7.21
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide with MolForge

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Related Compounds

(4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone
CID 58039382
azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone
CID 58039322
N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide
CID 140573641
N-[(4-fluorophenyl)methyl]-6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalene-2-carboxamide
CID 69073982
4-N-[[4-(3-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58040049
4-fluoro-N-[2-[1-(7-methoxynaphthalen-1-yl)piperidin-4-yl]ethyl]benzamide;hydrochloride
CID 139641403
3-(4-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-amine
CID 154866240
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-fluorophenyl)methylamino]-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
CID 23816310
6-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 58040119
2-[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-4-(2-methylpropyl)piperazine-1-carbaldehyde
CID 87237249
4-methoxy-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide
CID 16895405
3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
CID 111443082

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide (CID 67016092) is 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide is CC(C)N1CCC(CCNC(=O)c2ccc(-c3nc(NCc4ccc(F)cc4)nc(Nc4cccc(OCC(F)(F)F)c4)n3)cc2)CC1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide?
The InChIKey is RZBIWYWOMWQHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F4N7O2/c1-23(2)46-18-15-24(16-19-46)14-17-40-32(47)27-10-8-26(9-11-27)31-43-33(41-21-25-6-12-28(36)13-7-25)45-34(44-31)42-29-4-3-5-30(20-29)48-22-35(37,38)39/h3-13,20,23-24H,14-19,21-22H2,1-2H3,(H,40,47)(H2,41,42,43,44,45).
What are the key properties of 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide?
4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide has a molecular weight of 665.74 g/mol, XLogP of 7.21, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 67016092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).