(3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C23H31F2N5O2 — CID 176505963

IUPAC(3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCn1cnnc1CN1C[C@H]2C[C@@H](Oc3cc(F)c(CN4CCCC4)c(F)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H31F2N5O2/c1-28-14-26-27-23(28)13-30-10-15-6-21(31)22(7-16(15)11-30)32-17-8-19(24)18(20(25)9-17)12-29-4-2-3-5-29/h8-9,14-16,21-22,31H,2-7,10-13H2,1H3/t15-,16+,21+,22+/m0/s1
InChIKeyAHRVYDNQBAZUCR-LGFFLQIISA-N
MW447.53 g/mol
LogP2.34
Rot. Bonds6

About (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 176505963) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID176505963
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name(3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCn1cnnc1CN1C[C@H]2C[C@@H](Oc3cc(F)c(CN4CCCC4)c(F)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H31F2N5O2/c1-28-14-26-27-23(28)13-30-10-15-6-21(31)22(7-16(15)11-30)32-17-8-19(24)18(20(25)9-17)12-29-4-2-3-5-29/h8-9,14-16,21-22,31H,2-7,10-13H2,1H3/t15-,16+,21+,22+/m0/s1
InChIKeyAHRVYDNQBAZUCR-LGFFLQIISA-N
XLogP2.34
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 176505963) is (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cn1cnnc1CN1C[C@H]2C[C@@H](Oc3cc(F)c(CN4CCCC4)c(F)c3)[C@H](O)C[C@H]2C1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is AHRVYDNQBAZUCR-LGFFLQIISA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-28-14-26-27-23(28)13-30-10-15-6-21(31)22(7-16(15)11-30)32-17-8-19(24)18(20(25)9-17)12-29-4-2-3-5-29/h8-9,14-16,21-22,31H,2-7,10-13H2,1H3/t15-,16+,21+,22+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 447.53 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 176505963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).