(4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione

C31H36F3N5O3 — CID 158021598

IUPAC(4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione
SMILESCCC[C@H](CC(=O)[C@H](Cc1ncn[nH]1)N[C@@H](c1ccc(-c2cccnc2)cc1)C(F)(F)F)C(=O)C(=O)CC1CCCC1
InChIInChI=1S/C31H36F3N5O3/c1-2-6-23(29(42)27(41)15-20-7-3-4-8-20)16-26(40)25(17-28-36-19-37-39-28)38-30(31(32,33)34)22-12-10-21(11-13-22)24-9-5-14-35-18-24/h5,9-14,18-20,23,25,30,38H,2-4,6-8,15-17H2,1H3,(H,36,37,39)/t23-,25+,30+/m1/s1
InChIKeyTXAAYWFPOJONAY-BWQBABIRSA-N
MW583.66 g/mol
LogP5.76
Rot. Bonds15

About (4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione

(4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione (PubChem CID 158021598) has the molecular formula C31H36F3N5O3 and a molecular weight of 583.66 g/mol. Its IUPAC name is (4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione.

Molecular Properties

Compound Name(4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione
PubChem CID158021598
Molecular FormulaC31H36F3N5O3
Molecular Weight583.66 g/mol
Exact Mass583.28
IUPAC Name(4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione
SMILESCCC[C@H](CC(=O)[C@H](Cc1ncn[nH]1)N[C@@H](c1ccc(-c2cccnc2)cc1)C(F)(F)F)C(=O)C(=O)CC1CCCC1
InChIInChI=1S/C31H36F3N5O3/c1-2-6-23(29(42)27(41)15-20-7-3-4-8-20)16-26(40)25(17-28-36-19-37-39-28)38-30(31(32,33)34)22-12-10-21(11-13-22)24-9-5-14-35-18-24/h5,9-14,18-20,23,25,30,38H,2-4,6-8,15-17H2,1H3,(H,36,37,39)/t23-,25+,30+/m1/s1
InChIKeyTXAAYWFPOJONAY-BWQBABIRSA-N
XLogP5.76
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione?
The IUPAC name of (4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione (CID 158021598) is (4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione.
What is the SMILES notation for (4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione?
The canonical SMILES for (4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione is CCC[C@H](CC(=O)[C@H](Cc1ncn[nH]1)N[C@@H](c1ccc(-c2cccnc2)cc1)C(F)(F)F)C(=O)C(=O)CC1CCCC1.
What is the InChIKey of (4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione?
The InChIKey is TXAAYWFPOJONAY-BWQBABIRSA-N. The full InChI is InChI=1S/C31H36F3N5O3/c1-2-6-23(29(42)27(41)15-20-7-3-4-8-20)16-26(40)25(17-28-36-19-37-39-28)38-30(31(32,33)34)22-12-10-21(11-13-22)24-9-5-14-35-18-24/h5,9-14,18-20,23,25,30,38H,2-4,6-8,15-17H2,1H3,(H,36,37,39)/t23-,25+,30+/m1/s1.
What are the key properties of (4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione?
(4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione has a molecular weight of 583.66 g/mol, XLogP of 5.76, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-1-cyclopentyl-4-propyl-8-(1H-1,2,4-triazol-5-yl)-7-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-3-ylphenyl)ethyl]amino]octane-2,3,6-trione is sourced from PubChem (CID 158021598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).