N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide

C20H20ClF3N6O2 — CID 118917708

IUPACN-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide
SMILESCC[C@@H](CNc1ccc(Cl)cn1)N(C)C(=O)c1cc(OC(F)(F)F)ccc1-n1nccn1
InChIInChI=1S/C20H20ClF3N6O2/c1-3-14(12-26-18-7-4-13(21)11-25-18)29(2)19(31)16-10-15(32-20(22,23)24)5-6-17(16)30-27-8-9-28-30/h4-11,14H,3,12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyFEGQQGKIOPUVPI-AWEZNQCLSA-N
MW468.87 g/mol
LogP4.18
Rot. Bonds8

About N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide

N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide (PubChem CID 118917708) has the molecular formula C20H20ClF3N6O2 and a molecular weight of 468.87 g/mol. Its IUPAC name is N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide
PubChem CID118917708
Molecular FormulaC20H20ClF3N6O2
Molecular Weight468.87 g/mol
Exact Mass468.13
IUPAC NameN-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide
SMILESCC[C@@H](CNc1ccc(Cl)cn1)N(C)C(=O)c1cc(OC(F)(F)F)ccc1-n1nccn1
InChIInChI=1S/C20H20ClF3N6O2/c1-3-14(12-26-18-7-4-13(21)11-25-18)29(2)19(31)16-10-15(32-20(22,23)24)5-6-17(16)30-27-8-9-28-30/h4-11,14H,3,12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyFEGQQGKIOPUVPI-AWEZNQCLSA-N
XLogP4.18
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide (CID 118917708) is N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide is CC[C@@H](CNc1ccc(Cl)cn1)N(C)C(=O)c1cc(OC(F)(F)F)ccc1-n1nccn1.
What is the InChIKey of N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide?
The InChIKey is FEGQQGKIOPUVPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2/c1-3-14(12-26-18-7-4-13(21)11-25-18)29(2)19(31)16-10-15(32-20(22,23)24)5-6-17(16)30-27-8-9-28-30/h4-11,14H,3,12H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide?
N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide has a molecular weight of 468.87 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N-methyl-2-(triazol-2-yl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118917708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).