N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide

C33H30ClFN6O3 — CID 156907376

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C33H30ClFN6O3/c1-21(2)32(43)37-24-13-15-25(16-14-24)41(30(42)20-40-29-11-7-6-10-28(29)38-39-40)31(23-12-17-26(34)27(35)18-23)33(44)36-19-22-8-4-3-5-9-22/h3-18,21,31H,19-20H2,1-2H3,(H,36,44)(H,37,43)/t31-/m0/s1
InChIKeyISHXMYLDUPUTFN-HKBQPEDESA-N
MW613.09 g/mol
LogP5.91
Rot. Bonds10

About N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide (PubChem CID 156907376) has the molecular formula C33H30ClFN6O3 and a molecular weight of 613.09 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
PubChem CID156907376
Molecular FormulaC33H30ClFN6O3
Molecular Weight613.09 g/mol
Exact Mass612.21
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C33H30ClFN6O3/c1-21(2)32(43)37-24-13-15-25(16-14-24)41(30(42)20-40-29-11-7-6-10-28(29)38-39-40)31(23-12-17-26(34)27(35)18-23)33(44)36-19-22-8-4-3-5-9-22/h3-18,21,31H,19-20H2,1-2H3,(H,36,44)(H,37,43)/t31-/m0/s1
InChIKeyISHXMYLDUPUTFN-HKBQPEDESA-N
XLogP5.91
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.09
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide (CID 156907376) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is ISHXMYLDUPUTFN-HKBQPEDESA-N. The full InChI is InChI=1S/C33H30ClFN6O3/c1-21(2)32(43)37-24-13-15-25(16-14-24)41(30(42)20-40-29-11-7-6-10-28(29)38-39-40)31(23-12-17-26(34)27(35)18-23)33(44)36-19-22-8-4-3-5-9-22/h3-18,21,31H,19-20H2,1-2H3,(H,36,44)(H,37,43)/t31-/m0/s1.
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 613.09 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 156907376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).