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

C22H32F3N3O3S — CID 66590331

IUPAC(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)N(C)C
InChIInChI=1S/C22H32F3N3O3S/c1-14(2)10-20(27(3)4)21(29)26-19-9-8-15-12-28(13-18(15)19)32(30,31)17-7-5-6-16(11-17)22(23,24)25/h5-7,11,14-15,18-20H,8-10,12-13H2,1-4H3,(H,26,29)/t15-,18+,19+,20-/m0/s1
InChIKeyANAIAONRHKYHOR-OBZTUIKSSA-N
MW475.58 g/mol
LogP3.20
Rot. Bonds7

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

(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide (PubChem CID 66590331) has the molecular formula C22H32F3N3O3S and a molecular weight of 475.58 g/mol. Its IUPAC name is (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide
PubChem CID66590331
Molecular FormulaC22H32F3N3O3S
Molecular Weight475.58 g/mol
Exact Mass475.21
IUPAC Name(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)N(C)C
InChIInChI=1S/C22H32F3N3O3S/c1-14(2)10-20(27(3)4)21(29)26-19-9-8-15-12-28(13-18(15)19)32(30,31)17-7-5-6-16(11-17)22(23,24)25/h5-7,11,14-15,18-20H,8-10,12-13H2,1-4H3,(H,26,29)/t15-,18+,19+,20-/m0/s1
InChIKeyANAIAONRHKYHOR-OBZTUIKSSA-N
XLogP3.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66590257
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide
CID 66590464
4-methyl-N1-((3aR,4S,6aS)-2-{[4-(trifluoromethyl)phenyl]sulfonyl}octahydrocyclopenta[c]pyrrol-4-yl)-L-leucinamide
CID 66590494
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66590630
(2S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66591036
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
CID 66591354
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-4,4-dimethylpentanamide
CID 68573974
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4,4-dimethyl-2-(methylamino)pentanamide
CID 71819113
N2-isopropyl-4-methyl-N1-((3aR,4S,6aS)-2-{[4-(trifluoromethyl)phenyl]sulfonyl}octahydrocyclopenta[c]pyrrol-4-yl)-L-leucinamide
CID 71819115
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)-3-phenylpropanamide
CID 71819114
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590600
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide
CID 66590943

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide?
The IUPAC name of (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide (CID 66590331) is (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide is CC(C)C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)N(C)C.
What is the InChIKey of (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide?
The InChIKey is ANAIAONRHKYHOR-OBZTUIKSSA-N. The full InChI is InChI=1S/C22H32F3N3O3S/c1-14(2)10-20(27(3)4)21(29)26-19-9-8-15-12-28(13-18(15)19)32(30,31)17-7-5-6-16(11-17)22(23,24)25/h5-7,11,14-15,18-20H,8-10,12-13H2,1-4H3,(H,26,29)/t15-,18+,19+,20-/m0/s1.
What are the key properties of (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide?
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide has a molecular weight of 475.58 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide is sourced from PubChem (CID 66590331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).