(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide

C19H28F3N5O — CID 66997543

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccnc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C19H28F3N5O/c1-11(2)8-15(23-3)17(28)25-14-5-4-12-9-27(10-13(12)14)16-6-7-24-18(26-16)19(20,21)22/h6-7,11-15,23H,4-5,8-10H2,1-3H3,(H,25,28)/t12-,13+,14+,15+/m1/s1
InChIKeyGLCMXJWQNFJXIG-QPSCCSFWSA-N
MW399.46 g/mol
LogP2.46
Rot. Bonds6

About (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide

(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 66997543) has the molecular formula C19H28F3N5O and a molecular weight of 399.46 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
PubChem CID66997543
Molecular FormulaC19H28F3N5O
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccnc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C19H28F3N5O/c1-11(2)8-15(23-3)17(28)25-14-5-4-12-9-27(10-13(12)14)16-6-7-24-18(26-16)19(20,21)22/h6-7,11-15,23H,4-5,8-10H2,1-3H3,(H,25,28)/t12-,13+,14+,15+/m1/s1
InChIKeyGLCMXJWQNFJXIG-QPSCCSFWSA-N
XLogP2.46
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (CID 66997543) is (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccnc(C(F)(F)F)n3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is GLCMXJWQNFJXIG-QPSCCSFWSA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-11(2)8-15(23-3)17(28)25-14-5-4-12-9-27(10-13(12)14)16-6-7-24-18(26-16)19(20,21)22/h6-7,11-15,23H,4-5,8-10H2,1-3H3,(H,25,28)/t12-,13+,14+,15+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 399.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 66997543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).