2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide

C20H18ClF3N6O3S — CID 156744752

IUPAC2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(-n2nc(C3CC3)nc2[C@H](C)NC(=O)c2cc(Cl)cc(OC(F)(F)F)c2)s1
InChIInChI=1S/C20H18ClF3N6O3S/c1-9(27-17(31)11-5-12(21)7-13(6-11)33-20(22,23)24)16-28-15(10-3-4-10)29-30(16)19-26-8-14(34-19)18(32)25-2/h5-10H,3-4H2,1-2H3,(H,25,32)(H,27,31)/t9-/m0/s1
InChIKeyIMIZNQOPQGHMHV-VIFPVBQESA-N
MW514.92 g/mol
LogP4.00
Rot. Bonds7

About 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide

2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 156744752) has the molecular formula C20H18ClF3N6O3S and a molecular weight of 514.92 g/mol. Its IUPAC name is 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID156744752
Molecular FormulaC20H18ClF3N6O3S
Molecular Weight514.92 g/mol
Exact Mass514.08
IUPAC Name2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(-n2nc(C3CC3)nc2[C@H](C)NC(=O)c2cc(Cl)cc(OC(F)(F)F)c2)s1
InChIInChI=1S/C20H18ClF3N6O3S/c1-9(27-17(31)11-5-12(21)7-13(6-11)33-20(22,23)24)16-28-15(10-3-4-10)29-30(16)19-26-8-14(34-19)18(32)25-2/h5-10H,3-4H2,1-2H3,(H,25,32)(H,27,31)/t9-/m0/s1
InChIKeyIMIZNQOPQGHMHV-VIFPVBQESA-N
XLogP4.00
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.92
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-2-[5-[(1S)-1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 167376966
3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156744782
2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 156744776
N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide
CID 156744666
N-cyclopropyl-2-[5-[(1S)-1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 156744692
2-[3-methoxy-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 156744680
3-chloro-5-(2-cyanopropan-2-yl)-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156832663
5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid
CID 175604253
N-[1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 162502491
N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930600
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930629
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide (CID 156744752) is 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(-n2nc(C3CC3)nc2[C@H](C)NC(=O)c2cc(Cl)cc(OC(F)(F)F)c2)s1.
What is the InChIKey of 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is IMIZNQOPQGHMHV-VIFPVBQESA-N. The full InChI is InChI=1S/C20H18ClF3N6O3S/c1-9(27-17(31)11-5-12(21)7-13(6-11)33-20(22,23)24)16-28-15(10-3-4-10)29-30(16)19-26-8-14(34-19)18(32)25-2/h5-10H,3-4H2,1-2H3,(H,25,32)(H,27,31)/t9-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 514.92 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156744752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).