(3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine

C22H28F3N5O — CID 176900772

IUPAC(3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
SMILESCC(C)n1nc(-c2cccc(C(F)(F)F)n2)nc1C1[C@@H]2CC(N3CCOC[C@H]3C)C[C@@H]12
InChIInChI=1S/C22H28F3N5O/c1-12(2)30-21(27-20(28-30)17-5-4-6-18(26-17)22(23,24)25)19-15-9-14(10-16(15)19)29-7-8-31-11-13(29)3/h4-6,12-16,19H,7-11H2,1-3H3/t13-,14?,15-,16-,19?/m1/s1
InChIKeyWYYRELUXJBYGOJ-PHYFXXPTSA-N
MW435.49 g/mol
LogP4.15
Rot. Bonds4

About (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine

(3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine (PubChem CID 176900772) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
PubChem CID176900772
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name(3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
SMILESCC(C)n1nc(-c2cccc(C(F)(F)F)n2)nc1C1[C@@H]2CC(N3CCOC[C@H]3C)C[C@@H]12
InChIInChI=1S/C22H28F3N5O/c1-12(2)30-21(27-20(28-30)17-5-4-6-18(26-17)22(23,24)25)19-15-9-14(10-16(15)19)29-7-8-31-11-13(29)3/h4-6,12-16,19H,7-11H2,1-3H3/t13-,14?,15-,16-,19?/m1/s1
InChIKeyWYYRELUXJBYGOJ-PHYFXXPTSA-N
XLogP4.15
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine with MolForge

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Related Compounds

(3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
CID 176900793
4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
CID 176900814
5-[5-[(1S,5R)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1S,5R)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1R,5S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)pyridin-2-amine
CID 157104559
(5R)-9-[(1S,5R)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide
CID 168906779
4-(3-bicyclo[3.1.0]hexanyl)-3-methylmorpholine
CID 144865906
4-[(3R)-3-methylmorpholin-4-yl]-6-[2-(trifluoromethyl)phenyl]piperidin-2-one
CID 162533422
(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine
CID 156716417
5-[5-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 123161553
(3R)-3-methyl-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 95629224
5-[5-[3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexa-1,4-dienyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 153185874
4-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-amine
CID 122677415
5-[1-amino-3-butan-2-ylimino-3-[(1R,5S)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
CID 144866041

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine (CID 176900772) is (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine is CC(C)n1nc(-c2cccc(C(F)(F)F)n2)nc1C1[C@@H]2CC(N3CCOC[C@H]3C)C[C@@H]12.
What is the InChIKey of (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine?
The InChIKey is WYYRELUXJBYGOJ-PHYFXXPTSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-12(2)30-21(27-20(28-30)17-5-4-6-18(26-17)22(23,24)25)19-15-9-14(10-16(15)19)29-7-8-31-11-13(29)3/h4-6,12-16,19H,7-11H2,1-3H3/t13-,14?,15-,16-,19?/m1/s1.
What are the key properties of (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine?
(3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine has a molecular weight of 435.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[(1R,5R)-6-[2-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]morpholine is sourced from PubChem (CID 176900772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).