N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide

C25H31F2N5O2 — CID 68539070

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cc(CC(C)C)ccc1-n1cncn1
InChIInChI=1S/C25H31F2N5O2/c1-16(2)6-18-4-5-24(32-15-29-14-30-32)20(7-18)12-28-13-25(34)23(31-17(3)33)10-19-8-21(26)11-22(27)9-19/h4-5,7-9,11,14-16,23,25,28,34H,6,10,12-13H2,1-3H3,(H,31,33)/t23-,25-/m0/s1
InChIKeyQQSBZBHLCVBOMN-ZCYQVOJMSA-N
MW471.55 g/mol
LogP2.94
Rot. Bonds11

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide (PubChem CID 68539070) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide
PubChem CID68539070
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cc(CC(C)C)ccc1-n1cncn1
InChIInChI=1S/C25H31F2N5O2/c1-16(2)6-18-4-5-24(32-15-29-14-30-32)20(7-18)12-28-13-25(34)23(31-17(3)33)10-19-8-21(26)11-22(27)9-19/h4-5,7-9,11,14-16,23,25,28,34H,6,10,12-13H2,1-3H3,(H,31,33)/t23-,25-/m0/s1
InChIKeyQQSBZBHLCVBOMN-ZCYQVOJMSA-N
XLogP2.94
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methyl-amino]-N-(2,4-dimethylphenyl)acetamide
CID 49820987
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide
CID 10299797
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11496791
N-[[(5S)-3-[3,5-difluoro-4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11524806
N-[[(5S)-3-[3-fluoro-4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11604001
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11720036
tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate
CID 18426551
tert-butyl N-[[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate
CID 18426590
N-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phenyl]formamide
CID 19365924
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 21086603
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide
CID 21086898
tert-butyl N-[[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate
CID 23382079

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide (CID 68539070) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cc(CC(C)C)ccc1-n1cncn1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide?
The InChIKey is QQSBZBHLCVBOMN-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c1-16(2)6-18-4-5-24(32-15-29-14-30-32)20(7-18)12-28-13-25(34)23(31-17(3)33)10-19-8-21(26)11-22(27)9-19/h4-5,7-9,11,14-16,23,25,28,34H,6,10,12-13H2,1-3H3,(H,31,33)/t23-,25-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide has a molecular weight of 471.55 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide is sourced from PubChem (CID 68539070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).