(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C21H25F5N2O4 — CID 127023273

IUPAC(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)c(F)c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24F2N2O2.C2HF3O2/c20-14-4-3-13(9-15(14)21)11-23-8-7-17-16(23)5-6-18(25-17)19(24)22-10-12-1-2-12;3-2(4,5)1(6)7/h3-4,9,12,16-18H,1-2,5-8,10-11H2,(H,22,24);(H,6,7)/t16-,17-,18+;/m1./s1
InChIKeyQXKCMHWSXBXRLG-GDMHMRSESA-N
MW464.43 g/mol
LogP3.25
Rot. Bonds5

About (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023273) has the molecular formula C21H25F5N2O4 and a molecular weight of 464.43 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023273
Molecular FormulaC21H25F5N2O4
Molecular Weight464.43 g/mol
Exact Mass464.17
IUPAC Name(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)c(F)c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24F2N2O2.C2HF3O2/c20-14-4-3-13(9-15(14)21)11-23-8-7-17-16(23)5-6-18(25-17)19(24)22-10-12-1-2-12;3-2(4,5)1(6)7/h3-4,9,12,16-18H,1-2,5-8,10-11H2,(H,22,24);(H,6,7)/t16-,17-,18+;/m1./s1
InChIKeyQXKCMHWSXBXRLG-GDMHMRSESA-N
XLogP3.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 127023273) is (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)c(F)c2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QXKCMHWSXBXRLG-GDMHMRSESA-N. The full InChI is InChI=1S/C19H24F2N2O2.C2HF3O2/c20-14-4-3-13(9-15(14)21)11-23-8-7-17-16(23)5-6-18(25-17)19(24)22-10-12-1-2-12;3-2(4,5)1(6)7/h3-4,9,12,16-18H,1-2,5-8,10-11H2,(H,22,24);(H,6,7)/t16-,17-,18+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 464.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).