(2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide

C25H29ClF3N3O3S — CID 67415385

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide
SMILESCCN[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@@H]21
InChIInChI=1S/C25H29ClF3N3O3S/c1-2-30-22(12-16-6-4-3-5-7-16)24(33)31-21-10-8-17-14-32(15-19(17)21)36(34,35)23-11-9-18(13-20(23)26)25(27,28)29/h3-7,9,11,13,17,19,21-22,30H,2,8,10,12,14-15H2,1H3,(H,31,33)/t17-,19+,21+,22+/m1/s1
InChIKeyVJJCODFOWZKNAB-HQMSXXKGSA-N
MW544.04 g/mol
LogP4.09
Rot. Bonds8

About (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide

(2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide (PubChem CID 67415385) has the molecular formula C25H29ClF3N3O3S and a molecular weight of 544.04 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide
PubChem CID67415385
Molecular FormulaC25H29ClF3N3O3S
Molecular Weight544.04 g/mol
Exact Mass543.16
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide
SMILESCCN[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@@H]21
InChIInChI=1S/C25H29ClF3N3O3S/c1-2-30-22(12-16-6-4-3-5-7-16)24(33)31-21-10-8-17-14-32(15-19(17)21)36(34,35)23-11-9-18(13-20(23)26)25(27,28)29/h3-7,9,11,13,17,19,21-22,30H,2,8,10,12,14-15H2,1H3,(H,31,33)/t17-,19+,21+,22+/m1/s1
InChIKeyVJJCODFOWZKNAB-HQMSXXKGSA-N
XLogP4.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.04
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide (CID 67415385) is (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide is CCN[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide?
The InChIKey is VJJCODFOWZKNAB-HQMSXXKGSA-N. The full InChI is InChI=1S/C25H29ClF3N3O3S/c1-2-30-22(12-16-6-4-3-5-7-16)24(33)31-21-10-8-17-14-32(15-19(17)21)36(34,35)23-11-9-18(13-20(23)26)25(27,28)29/h3-7,9,11,13,17,19,21-22,30H,2,8,10,12,14-15H2,1H3,(H,31,33)/t17-,19+,21+,22+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide?
(2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide has a molecular weight of 544.04 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-3-phenylpropanamide is sourced from PubChem (CID 67415385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).