(2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide

C28H28FN5O4 — CID 174707146

IUPAC(2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
SMILESCC(=O)N([C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)n1nc(C)nc1C
InChIInChI=1S/C28H28FN5O4/c1-19-30-20(2)34(32-19)33(21(3)35)27(18-37-17-22-7-5-4-6-8-22)28(36)31-24-11-15-26(16-12-24)38-25-13-9-23(29)10-14-25/h4-16,27H,17-18H2,1-3H3,(H,31,36)/t27-/m0/s1
InChIKeyNNOXWANEZAYDBG-MHZLTWQESA-N
MW517.56 g/mol
LogP4.53
Rot. Bonds10

About (2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide

(2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide (PubChem CID 174707146) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is (2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
PubChem CID174707146
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name(2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
SMILESCC(=O)N([C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)n1nc(C)nc1C
InChIInChI=1S/C28H28FN5O4/c1-19-30-20(2)34(32-19)33(21(3)35)27(18-37-17-22-7-5-4-6-8-22)28(36)31-24-11-15-26(16-12-24)38-25-13-9-23(29)10-14-25/h4-16,27H,17-18H2,1-3H3,(H,31,36)/t27-/m0/s1
InChIKeyNNOXWANEZAYDBG-MHZLTWQESA-N
XLogP4.53
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
CID 67010172
(2S)-2-amino-N-[4-(4-chlorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009405
(2S)-2-amino-N-[4-(4-methylphenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010016
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009522
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009799
N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-thiomorpholin-4-ylacetyl)amino]propanamide
CID 67010436
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 67009523
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009447
[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium
CID 143979254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide (CID 174707146) is (2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide is CC(=O)N([C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)n1nc(C)nc1C.
What is the InChIKey of (2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The InChIKey is NNOXWANEZAYDBG-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-19-30-20(2)34(32-19)33(21(3)35)27(18-37-17-22-7-5-4-6-8-22)28(36)31-24-11-15-26(16-12-24)38-25-13-9-23(29)10-14-25/h4-16,27H,17-18H2,1-3H3,(H,31,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
(2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide has a molecular weight of 517.56 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-(3,5-dimethyl-1,2,4-triazol-1-yl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide is sourced from PubChem (CID 174707146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).