(2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione

C25H31F4N5O3 — CID 162205896

IUPAC(2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione
SMILESCC(C)CC(=O)C(=O)[C@@H](CC(=O)[C@H](Cc1nn[nH]n1)N[C@@H](c1cccc(F)c1)C(F)(F)F)CC1CCC1
InChIInChI=1S/C25H31F4N5O3/c1-14(2)9-21(36)23(37)17(10-15-5-3-6-15)12-20(35)19(13-22-31-33-34-32-22)30-24(25(27,28)29)16-7-4-8-18(26)11-16/h4,7-8,11,14-15,17,19,24,30H,3,5-6,9-10,12-13H2,1-2H3,(H,31,32,33,34)/t17-,19+,24+/m1/s1
InChIKeyIOAOZQHVHJDXCJ-VUMVONDWSA-N
MW525.55 g/mol
LogP4.09
Rot. Bonds14

About (2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione

(2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione (PubChem CID 162205896) has the molecular formula C25H31F4N5O3 and a molecular weight of 525.55 g/mol. Its IUPAC name is (2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione.

Molecular Properties

Compound Name(2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione
PubChem CID162205896
Molecular FormulaC25H31F4N5O3
Molecular Weight525.55 g/mol
Exact Mass525.24
IUPAC Name(2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione
SMILESCC(C)CC(=O)C(=O)[C@@H](CC(=O)[C@H](Cc1nn[nH]n1)N[C@@H](c1cccc(F)c1)C(F)(F)F)CC1CCC1
InChIInChI=1S/C25H31F4N5O3/c1-14(2)9-21(36)23(37)17(10-15-5-3-6-15)12-20(35)19(13-22-31-33-34-32-22)30-24(25(27,28)29)16-7-4-8-18(26)11-16/h4,7-8,11,14-15,17,19,24,30H,3,5-6,9-10,12-13H2,1-2H3,(H,31,32,33,34)/t17-,19+,24+/m1/s1
InChIKeyIOAOZQHVHJDXCJ-VUMVONDWSA-N
XLogP4.09
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 54.09
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 (2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione?
The IUPAC name of (2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione (CID 162205896) is (2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione.
What is the SMILES notation for (2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione?
The canonical SMILES for (2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione is CC(C)CC(=O)C(=O)[C@@H](CC(=O)[C@H](Cc1nn[nH]n1)N[C@@H](c1cccc(F)c1)C(F)(F)F)CC1CCC1.
What is the InChIKey of (2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione?
The InChIKey is IOAOZQHVHJDXCJ-VUMVONDWSA-N. The full InChI is InChI=1S/C25H31F4N5O3/c1-14(2)9-21(36)23(37)17(10-15-5-3-6-15)12-20(35)19(13-22-31-33-34-32-22)30-24(25(27,28)29)16-7-4-8-18(26)11-16/h4,7-8,11,14-15,17,19,24,30H,3,5-6,9-10,12-13H2,1-2H3,(H,31,32,33,34)/t17-,19+,24+/m1/s1.
What are the key properties of (2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione?
(2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione has a molecular weight of 525.55 g/mol, XLogP of 4.09, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(cyclobutylmethyl)-9-methyl-1-(2H-tetrazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]decane-3,6,7-trione is sourced from PubChem (CID 162205896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).