(2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide

C19H28F3N3OS — CID 66996479

IUPAC(2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)s3)C[C@@H]21
InChIInChI=1S/C19H28F3N3OS/c1-11(2)8-15(18(26)23-3)24-14-5-4-12-9-25(10-13(12)14)17-7-6-16(27-17)19(20,21)22/h6-7,11-15,24H,4-5,8-10H2,1-3H3,(H,23,26)/t12-,13+,14+,15+/m1/s1
InChIKeyAFJWIHQUAUHNFQ-QPSCCSFWSA-N
MW403.51 g/mol
LogP3.73
Rot. Bonds6

About (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide

(2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide (PubChem CID 66996479) has the molecular formula C19H28F3N3OS and a molecular weight of 403.51 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide
PubChem CID66996479
Molecular FormulaC19H28F3N3OS
Molecular Weight403.51 g/mol
Exact Mass403.19
IUPAC Name(2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)s3)C[C@@H]21
InChIInChI=1S/C19H28F3N3OS/c1-11(2)8-15(18(26)23-3)24-14-5-4-12-9-25(10-13(12)14)17-7-6-16(27-17)19(20,21)22/h6-7,11-15,24H,4-5,8-10H2,1-3H3,(H,23,26)/t12-,13+,14+,15+/m1/s1
InChIKeyAFJWIHQUAUHNFQ-QPSCCSFWSA-N
XLogP3.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide (CID 66996479) is (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide is CNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)s3)C[C@@H]21.
What is the InChIKey of (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide?
The InChIKey is AFJWIHQUAUHNFQ-QPSCCSFWSA-N. The full InChI is InChI=1S/C19H28F3N3OS/c1-11(2)8-15(18(26)23-3)24-14-5-4-12-9-25(10-13(12)14)17-7-6-16(27-17)19(20,21)22/h6-7,11-15,24H,4-5,8-10H2,1-3H3,(H,23,26)/t12-,13+,14+,15+/m1/s1.
What are the key properties of (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide?
(2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide has a molecular weight of 403.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide is sourced from PubChem (CID 66996479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).