N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide

C21H25F3N2O2 — CID 90290977

IUPACN-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1COCCC1N1C[C@H]2C[C@H]2C1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)15-3-4-16(17(8-15)12-1-2-12)20(27)25-18-11-28-6-5-19(18)26-9-13-7-14(13)10-26/h3-4,8,12-14,18-19H,1-2,5-7,9-11H2,(H,25,27)/t13-,14+,18-,19?/m1/s1
InChIKeyKURXHPNQIBDMPJ-CWABIZFISA-N
MW394.44 g/mol
LogP3.42
Rot. Bonds4

About N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide

N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide (PubChem CID 90290977) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide
PubChem CID90290977
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1COCCC1N1C[C@H]2C[C@H]2C1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)15-3-4-16(17(8-15)12-1-2-12)20(27)25-18-11-28-6-5-19(18)26-9-13-7-14(13)10-26/h3-4,8,12-14,18-19H,1-2,5-7,9-11H2,(H,25,27)/t13-,14+,18-,19?/m1/s1
InChIKeyKURXHPNQIBDMPJ-CWABIZFISA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide (CID 90290977) is N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide is O=C(N[C@@H]1COCCC1N1C[C@H]2C[C@H]2C1)c1ccc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide?
The InChIKey is KURXHPNQIBDMPJ-CWABIZFISA-N. The full InChI is InChI=1S/C21H25F3N2O2/c22-21(23,24)15-3-4-16(17(8-15)12-1-2-12)20(27)25-18-11-28-6-5-19(18)26-9-13-7-14(13)10-26/h3-4,8,12-14,18-19H,1-2,5-7,9-11H2,(H,25,27)/t13-,14+,18-,19?/m1/s1.
What are the key properties of N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide?
N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide has a molecular weight of 394.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90290977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).