(2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide

C30H30FN5O4 — CID 98099165

About (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide (PubChem CID 98099165) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
• PubChem CID: 98099165
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• IUPAC Name: (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide
• SMILES: C[C@H](C(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)n1nc2ccccc2n1
• InChI: InChI=1S/C30H30FN5O4/c1-19(36-33-24-9-5-6-10-25(24)34-36)30(38)35(23-15-16-26-27(17-23)40-18-39-26)28(20-11-13-21(31)14-12-20)29(37)32-22-7-3-2-4-8-22/h5-6,9-17,19,22,28H,2-4,7-8,18H2,1H3,(H,32,37)/t19-,28+/m1/s1
• InChIKey: IWLAPBHVNYFXID-GDJIYFAZSA-N
• XLogP: 5.08
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?

The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide (CID 98099165) is (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide.

What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?

The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide is C[C@H](C(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)n1nc2ccccc2n1.

What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?

The InChIKey is IWLAPBHVNYFXID-GDJIYFAZSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-19(36-33-24-9-5-6-10-25(24)34-36)30(38)35(23-15-16-26-27(17-23)40-18-39-26)28(20-11-13-21(31)14-12-20)29(37)32-22-7-3-2-4-8-22/h5-6,9-17,19,22,28H,2-4,7-8,18H2,1H3,(H,32,37)/t19-,28+/m1/s1.

What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide?

(2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide has a molecular weight of 543.60 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-(benzotriazol-2-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]propanamide is sourced from PubChem (CID 98099165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).