(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C18H26F3N3O4 — CID 166157247

IUPAC(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](CO)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C
InChIInChI=1S/C18H26F3N3O4/c1-8(7-25)22-14(26)13-11-10(17(11,2)3)6-24(13)15(27)12(9-4-5-9)23-16(28)18(19,20)21/h8-13,25H,4-7H2,1-3H3,(H,22,26)(H,23,28)/t8-,10-,11-,12-,13-/m0/s1
InChIKeyNDPMCEHFLYGJTI-ALQCUDPJSA-N
MW405.42 g/mol
LogP0.42
Rot. Bonds6

About (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166157247) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166157247
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Name(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](CO)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C
InChIInChI=1S/C18H26F3N3O4/c1-8(7-25)22-14(26)13-11-10(17(11,2)3)6-24(13)15(27)12(9-4-5-9)23-16(28)18(19,20)21/h8-13,25H,4-7H2,1-3H3,(H,22,26)(H,23,28)/t8-,10-,11-,12-,13-/m0/s1
InChIKeyNDPMCEHFLYGJTI-ALQCUDPJSA-N
XLogP0.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166157247) is (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](CO)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is NDPMCEHFLYGJTI-ALQCUDPJSA-N. The full InChI is InChI=1S/C18H26F3N3O4/c1-8(7-25)22-14(26)13-11-10(17(11,2)3)6-24(13)15(27)12(9-4-5-9)23-16(28)18(19,20)21/h8-13,25H,4-7H2,1-3H3,(H,22,26)(H,23,28)/t8-,10-,11-,12-,13-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166157247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).