N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C19H25F3N4O2 — CID 172667393

IUPACN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(c3nc4c(c(C(F)(F)F)n3)CCCC4)C[C@@H]2C[C@H]1O
InChIInChI=1S/C19H25F3N4O2/c1-10(27)23-15-6-11-8-26(9-12(11)7-16(15)28)18-24-14-5-3-2-4-13(14)17(25-18)19(20,21)22/h11-12,15-16,28H,2-9H2,1H3,(H,23,27)/t11-,12+,15-,16-/m1/s1
InChIKeyFJIPTADMHCZIGP-NOXHYTERSA-N
MW398.43 g/mol
LogP2.09
Rot. Bonds2

About N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172667393) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172667393
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(c3nc4c(c(C(F)(F)F)n3)CCCC4)C[C@@H]2C[C@H]1O
InChIInChI=1S/C19H25F3N4O2/c1-10(27)23-15-6-11-8-26(9-12(11)7-16(15)28)18-24-14-5-3-2-4-13(14)17(25-18)19(20,21)22/h11-12,15-16,28H,2-9H2,1H3,(H,23,27)/t11-,12+,15-,16-/m1/s1
InChIKeyFJIPTADMHCZIGP-NOXHYTERSA-N
XLogP2.09
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172667393) is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(c3nc4c(c(C(F)(F)F)n3)CCCC4)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is FJIPTADMHCZIGP-NOXHYTERSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-10(27)23-15-6-11-8-26(9-12(11)7-16(15)28)18-24-14-5-3-2-4-13(14)17(25-18)19(20,21)22/h11-12,15-16,28H,2-9H2,1H3,(H,23,27)/t11-,12+,15-,16-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 398.43 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172667393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).