N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide

C22H26F2N6O — CID 160569720

IUPACN-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)CCc1ncc(C(C)(F)F)cn1
InChIInChI=1S/C22H26F2N6O/c1-5-29(16(3)7-9-20-25-13-17(14-26-20)22(4,23)24)21(31)18-12-15(2)6-8-19(18)30-27-10-11-28-30/h6,8,10-14,16H,5,7,9H2,1-4H3/t16-/m0/s1
InChIKeyCTUGMWXGPFGTNY-INIZCTEOSA-N
MW428.49 g/mol
LogP3.96
Rot. Bonds8

About N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide

N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide (PubChem CID 160569720) has the molecular formula C22H26F2N6O and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
PubChem CID160569720
Molecular FormulaC22H26F2N6O
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)CCc1ncc(C(C)(F)F)cn1
InChIInChI=1S/C22H26F2N6O/c1-5-29(16(3)7-9-20-25-13-17(14-26-20)22(4,23)24)21(31)18-12-15(2)6-8-19(18)30-27-10-11-28-30/h6,8,10-14,16H,5,7,9H2,1-4H3/t16-/m0/s1
InChIKeyCTUGMWXGPFGTNY-INIZCTEOSA-N
XLogP3.96
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 90069302
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CID 157107935
N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide
CID 161459989
N-ethyl-N-[1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72700364
N-ethyl-N-[1-[1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72699515
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72699854
N-ethyl-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72699857
N-ethyl-5-methyl-2-pyrazol-1-yl-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-yl]benzamide
CID 162592429
5-chloro-N-ethyl-2-(triazol-2-yl)-N-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]benzamide
CID 137473849
N-ethyl-4-fluoro-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide
CID 146589961
N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 121413939
[(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 146878558

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide (CID 160569720) is N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide is CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)CCc1ncc(C(C)(F)F)cn1.
What is the InChIKey of N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide?
The InChIKey is CTUGMWXGPFGTNY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26F2N6O/c1-5-29(16(3)7-9-20-25-13-17(14-26-20)22(4,23)24)21(31)18-12-15(2)6-8-19(18)30-27-10-11-28-30/h6,8,10-14,16H,5,7,9H2,1-4H3/t16-/m0/s1.
What are the key properties of N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide?
N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 428.49 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]butan-2-yl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 160569720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).