[(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid

C23H31F4N3O3 — CID 67400634

IUPAC[(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid
SMILESCC(C[C@H](C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@H]21)N(C)C(=O)O
InChIInChI=1S/C23H31F4N3O3/c1-13(8-14(2)29(3)22(32)33)21(31)28-20-7-5-16-11-30(12-17(16)20)10-15-4-6-18(19(24)9-15)23(25,26)27/h4,6,9,13-14,16-17,20H,5,7-8,10-12H2,1-3H3,(H,28,31)(H,32,33)/t13-,14?,16-,17+,20+/m0/s1
InChIKeyVJTHIIWFEUXYSQ-UFPYJWRYSA-N
MW473.51 g/mol
LogP4.20
Rot. Bonds7

About [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid

[(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid (PubChem CID 67400634) has the molecular formula C23H31F4N3O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid
PubChem CID67400634
Molecular FormulaC23H31F4N3O3
Molecular Weight473.51 g/mol
Exact Mass473.23
IUPAC Name[(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid
SMILESCC(C[C@H](C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@H]21)N(C)C(=O)O
InChIInChI=1S/C23H31F4N3O3/c1-13(8-14(2)29(3)22(32)33)21(31)28-20-7-5-16-11-30(12-17(16)20)10-15-4-6-18(19(24)9-15)23(25,26)27/h4,6,9,13-14,16-17,20H,5,7-8,10-12H2,1-3H3,(H,28,31)(H,32,33)/t13-,14?,16-,17+,20+/m0/s1
InChIKeyVJTHIIWFEUXYSQ-UFPYJWRYSA-N
XLogP4.20
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-propyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}pentanamide
CID 66590416
N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}cycloheptanecarboxamide
CID 68413901
N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}cyclopentanecarboxamide
CID 46213688
2-ethyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 66590443
N2-methyl-N1-{(3aS,4R,6aR)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}-L-leucinamide
CID 66591069
N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}cyclohexanecarboxamide
CID 68413881
5-[2-(Allylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)benzyl]-2-pyrrolidinone
CID 45194873
N-[(3aR,4S,6aS)-2-(4-fluorobenzyl)octahydrocyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 46213243
N-[(3aR,4S,6aS)-2-(3-fluorobenzyl)octahydrocyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 46213305
3-methyl-2-phenyl-N-{(3aR,4S,6aS)-2-[4-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 54673857
N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-propan-2-ylbutanamide
CID 54674155
(2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide
CID 54674309

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid?
The IUPAC name of [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid (CID 67400634) is [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid is CC(C[C@H](C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@H]21)N(C)C(=O)O.
What is the InChIKey of [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid?
The InChIKey is VJTHIIWFEUXYSQ-UFPYJWRYSA-N. The full InChI is InChI=1S/C23H31F4N3O3/c1-13(8-14(2)29(3)22(32)33)21(31)28-20-7-5-16-11-30(12-17(16)20)10-15-4-6-18(19(24)9-15)23(25,26)27/h4,6,9,13-14,16-17,20H,5,7-8,10-12H2,1-3H3,(H,28,31)(H,32,33)/t13-,14?,16-,17+,20+/m0/s1.
What are the key properties of [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid?
[(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid has a molecular weight of 473.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67400634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).