(2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide

C23H26FN5O2 — CID 7435730

IUPAC(2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)n1nc2ccccc2n1
InChIInChI=1S/C23H26FN5O2/c1-15(29-27-19-9-5-6-10-20(19)28-29)22(30)26-21(16-11-13-17(24)14-12-16)23(31)25-18-7-3-2-4-8-18/h5-6,9-15,18,21H,2-4,7-8H2,1H3,(H,25,31)(H,26,30)/t15-,21+/m1/s1
InChIKeyYFSOGJAWEFJJBH-VFNWGFHPSA-N
MW423.49 g/mol
LogP3.44
Rot. Bonds6

About (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide

(2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide (PubChem CID 7435730) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
PubChem CID7435730
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name(2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)n1nc2ccccc2n1
InChIInChI=1S/C23H26FN5O2/c1-15(29-27-19-9-5-6-10-20(19)28-29)22(30)26-21(16-11-13-17(24)14-12-16)23(31)25-18-7-3-2-4-8-18/h5-6,9-15,18,21H,2-4,7-8H2,1H3,(H,25,31)(H,26,30)/t15-,21+/m1/s1
InChIKeyYFSOGJAWEFJJBH-VFNWGFHPSA-N
XLogP3.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide with MolForge

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Related Compounds

Cmdc.202100576, 19b
CID 156907376
Cmdc.202100576, 19d
CID 156907378
2-[(2-Benzotriazol-1-yl-acetyl)-butyl-amino]-N-(2-methoxy-ethyl)-2-phenyl-acetamide
CID 3212034
(R)-1-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
CID 54585462
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
CID 49849272
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
CID 132058192
(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139382
(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 169551317
(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 169551354
{(2-Benzotriazol-1-yl-acetyl)-[(2-methoxy-ethylcarbamoyl)-phenyl-methyl]-amino}-acetic acid ethyl ester
CID 645875
N-[(2-fluorophenyl)methyl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide
CID 1469777
2-[N-(3-Acetylphenyl)-2-(1H-1,2,3-benzotriazol-1-YL)acetamido]-N-benzyl-2-(4-fluorophenyl)acetamide
CID 3188593

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?
The IUPAC name of (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide (CID 7435730) is (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide.
What is the SMILES notation for (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?
The canonical SMILES for (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide is C[C@H](C(=O)N[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)n1nc2ccccc2n1.
What is the InChIKey of (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?
The InChIKey is YFSOGJAWEFJJBH-VFNWGFHPSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-15(29-27-19-9-5-6-10-20(19)28-29)22(30)26-21(16-11-13-17(24)14-12-16)23(31)25-18-7-3-2-4-8-18/h5-6,9-15,18,21H,2-4,7-8H2,1H3,(H,25,31)(H,26,30)/t15-,21+/m1/s1.
What are the key properties of (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?
(2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide has a molecular weight of 423.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide is sourced from PubChem (CID 7435730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).