methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C26H26F3N7O3S — CID 58366311

IUPACmethyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CNC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H26F3N7O3S/c1-14(2)30-11-16-7-18(26(27,28)29)10-19(8-16)32-23(37)17-6-5-15(3)21(9-17)36-13-20(34-35-36)22-12-31-24(40-22)33-25(38)39-4/h5-10,12-14,30H,11H2,1-4H3,(H,32,37)(H,31,33,38)
InChIKeyDUXWDFOWOOBHLC-UHFFFAOYSA-N
MW573.60 g/mol
LogP5.65
Rot. Bonds8

About methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58366311) has the molecular formula C26H26F3N7O3S and a molecular weight of 573.60 g/mol. Its IUPAC name is methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID58366311
Molecular FormulaC26H26F3N7O3S
Molecular Weight573.60 g/mol
Exact Mass573.18
IUPAC Namemethyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CNC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H26F3N7O3S/c1-14(2)30-11-16-7-18(26(27,28)29)10-19(8-16)32-23(37)17-6-5-15(3)21(9-17)36-13-20(34-35-36)22-12-31-24(40-22)33-25(38)39-4/h5-10,12-14,30H,11H2,1-4H3,(H,32,37)(H,31,33,38)
InChIKeyDUXWDFOWOOBHLC-UHFFFAOYSA-N
XLogP5.65
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 58366311) is methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CNC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is DUXWDFOWOOBHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3S/c1-14(2)30-11-16-7-18(26(27,28)29)10-19(8-16)32-23(37)17-6-5-15(3)21(9-17)36-13-20(34-35-36)22-12-31-24(40-22)33-25(38)39-4/h5-10,12-14,30H,11H2,1-4H3,(H,32,37)(H,31,33,38).
What are the key properties of methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 573.60 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58366311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).