(2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide

C16H13FN5O- — CID 7119893

IUPAC(2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)c1nnn[n-]1
InChIInChI=1S/C16H14FN5O/c17-12-6-8-13(9-7-12)18-16(23)14(15-19-21-22-20-15)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,18,19,20,21,22,23)/p-1/t14-/m0/s1
InChIKeyXODYBZKIZPPCSU-AWEZNQCLSA-M
MW310.31 g/mol
LogP1.93
Rot. Bonds5

About (2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide

(2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide (PubChem CID 7119893) has the molecular formula C16H13FN5O- and a molecular weight of 310.31 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
PubChem CID7119893
Molecular FormulaC16H13FN5O-
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name(2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)c1nnn[n-]1
InChIInChI=1S/C16H14FN5O/c17-12-6-8-13(9-7-12)18-16(23)14(15-19-21-22-20-15)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,18,19,20,21,22,23)/p-1/t14-/m0/s1
InChIKeyXODYBZKIZPPCSU-AWEZNQCLSA-M
XLogP1.93
TPSA81.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-ethoxyphenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7119896
(2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7119925
(2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7119927
(2R)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7289808
(2R)-3-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 6972544
(2R)-N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 6972484
(2S)-N-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7316093
(2S)-N-(4-fluorophenyl)-2-(iodoamino)-3-phenylpropanamide
CID 163435267
(2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 6972561
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
(2S)-3-(4-ethylphenyl)-N-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 862574

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide (CID 7119893) is (2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide is O=C(Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)c1nnn[n-]1.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The InChIKey is XODYBZKIZPPCSU-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H14FN5O/c17-12-6-8-13(9-7-12)18-16(23)14(15-19-21-22-20-15)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,18,19,20,21,22,23)/p-1/t14-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
(2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide has a molecular weight of 310.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide is sourced from PubChem (CID 7119893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).