(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C19H27F3N4O — CID 172656851

IUPAC(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCN(C)[C@@H]1C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C19H27F3N4O/c1-25(2)15-7-13-9-26(18-23-6-5-17(24-18)19(20,21)22)10-14(13)8-16(15)27-11-12-3-4-12/h5-6,12-16H,3-4,7-11H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyJCMNVMQPERJOAN-QKPAOTATSA-N
MW384.45 g/mol
LogP3.07
Rot. Bonds5

About (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 172656851) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID172656851
Molecular FormulaC19H27F3N4O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC Name(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCN(C)[C@@H]1C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C19H27F3N4O/c1-25(2)15-7-13-9-26(18-23-6-5-17(24-18)19(20,21)22)10-14(13)8-16(15)27-11-12-3-4-12/h5-6,12-16H,3-4,7-11H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyJCMNVMQPERJOAN-QKPAOTATSA-N
XLogP3.07
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 172656851) is (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CN(C)[C@@H]1C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is JCMNVMQPERJOAN-QKPAOTATSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-25(2)15-7-13-9-26(18-23-6-5-17(24-18)19(20,21)22)10-14(13)8-16(15)27-11-12-3-4-12/h5-6,12-16H,3-4,7-11H2,1-2H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 384.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 172656851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).