(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid

C31H29Cl2FN4O4 — CID 130381421

About (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid

(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid (PubChem CID 130381421) has the molecular formula C31H29Cl2FN4O4 and a molecular weight of 611.50 g/mol. Its IUPAC name is (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid
• PubChem CID: 130381421
• Molecular Formula: C31H29Cl2FN4O4
• Molecular Weight: 611.50 g/mol
• Exact Mass: 610.15
• IUPAC Name: (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid
• SMILES: CC(C)CN1[C@H]2COc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]1(C)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C31H29Cl2FN4O4/c1-16(2)14-37-24-15-42-28-20-11-10-17(29(39)40)12-23(20)36-38(28)27(24)25(21-8-5-9-22(33)26(21)34)31(37,3)30(41)35-19-7-4-6-18(32)13-19/h4-13,16,24-25,27H,14-15H2,1-3H3,(H,35,41)(H,39,40)/t24-,25-,27+,31+/m0/s1
• InChIKey: QFDCFPYISZWSIE-NCRFVDKVSA-N
• XLogP: 6.64
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.50
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid?

The IUPAC name of (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid (CID 130381421) is (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid?

The canonical SMILES for (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid is CC(C)CN1[C@H]2COc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]1(C)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid?

The InChIKey is QFDCFPYISZWSIE-NCRFVDKVSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O4/c1-16(2)14-37-24-15-42-28-20-11-10-17(29(39)40)12-23(20)36-38(28)27(24)25(21-8-5-9-22(33)26(21)34)31(37,3)30(41)35-19-7-4-6-18(32)13-19/h4-13,16,24-25,27H,14-15H2,1-3H3,(H,35,41)(H,39,40)/t24-,25-,27+,31+/m0/s1.

What are the key properties of (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid?

(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid has a molecular weight of 611.50 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid is sourced from PubChem (CID 130381421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).