(1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C30H29F3N4O4 — CID 139526468

IUPAC(1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)N(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C30H29F3N4O4/c31-30(32,33)20-34(18-21-10-4-1-5-11-21)28(40)37-24-16-17-25(37)26(27(38)39)35(19-24)29(41)36(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2,(H,38,39)/t24-,25+,26-/m0/s1
InChIKeyLDXYJBSFCDLCOE-NXCFDTQHSA-N
MW566.58 g/mol
LogP5.73
Rot. Bonds6

About (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526468) has the molecular formula C30H29F3N4O4 and a molecular weight of 566.58 g/mol. Its IUPAC name is (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526468
Molecular FormulaC30H29F3N4O4
Molecular Weight566.58 g/mol
Exact Mass566.21
IUPAC Name(1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)N(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C30H29F3N4O4/c31-30(32,33)20-34(18-21-10-4-1-5-11-21)28(40)37-24-16-17-25(37)26(27(38)39)35(19-24)29(41)36(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2,(H,38,39)/t24-,25+,26-/m0/s1
InChIKeyLDXYJBSFCDLCOE-NXCFDTQHSA-N
XLogP5.73
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526468) is (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)N(Cc1ccccc1)CC(F)(F)F.
What is the InChIKey of (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is LDXYJBSFCDLCOE-NXCFDTQHSA-N. The full InChI is InChI=1S/C30H29F3N4O4/c31-30(32,33)20-34(18-21-10-4-1-5-11-21)28(40)37-24-16-17-25(37)26(27(38)39)35(19-24)29(41)36(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2,(H,38,39)/t24-,25+,26-/m0/s1.
What are the key properties of (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 566.58 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-[benzyl(2,2,2-trifluoroethyl)carbamoyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).