(1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C21H25F3N2O3 — CID 171679745

IUPAC(1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)C1[C@@H]2CN(C(=O)CC[C@H]3CCOC3)C[C@@H]12
InChIInChI=1S/C21H25F3N2O3/c1-12-8-14(21(22,23)24)3-4-17(12)25-20(28)19-15-9-26(10-16(15)19)18(27)5-2-13-6-7-29-11-13/h3-4,8,13,15-16,19H,2,5-7,9-11H2,1H3,(H,25,28)/t13-,15+,16+/m0/s1
InChIKeyAZLLKMJQLLWMRH-NUEKZKHPSA-N
MW410.44 g/mol
LogP3.47
Rot. Bonds5

About (1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 171679745) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is (1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID171679745
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name(1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)C1[C@@H]2CN(C(=O)CC[C@H]3CCOC3)C[C@@H]12
InChIInChI=1S/C21H25F3N2O3/c1-12-8-14(21(22,23)24)3-4-17(12)25-20(28)19-15-9-26(10-16(15)19)18(27)5-2-13-6-7-29-11-13/h3-4,8,13,15-16,19H,2,5-7,9-11H2,1H3,(H,25,28)/t13-,15+,16+/m0/s1
InChIKeyAZLLKMJQLLWMRH-NUEKZKHPSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 171679745) is (1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is Cc1cc(C(F)(F)F)ccc1NC(=O)C1[C@@H]2CN(C(=O)CC[C@H]3CCOC3)C[C@@H]12.
What is the InChIKey of (1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is AZLLKMJQLLWMRH-NUEKZKHPSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-12-8-14(21(22,23)24)3-4-17(12)25-20(28)19-15-9-26(10-16(15)19)18(27)5-2-13-6-7-29-11-13/h3-4,8,13,15-16,19H,2,5-7,9-11H2,1H3,(H,25,28)/t13-,15+,16+/m0/s1.
What are the key properties of (1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 410.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 171679745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).