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

C22H31F3N4O3 — CID 91465118

IUPACpropan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21
InChIInChI=1S/C22H31F3N4O3/c1-4-5-18(28-21(31)32-13(2)3)20(30)27-17-8-6-14-11-29(12-16(14)17)19-9-7-15(10-26-19)22(23,24)25/h7,9-10,13-14,16-18H,4-6,8,11-12H2,1-3H3,(H,27,30)(H,28,31)/t14-,16+,17+,18+/m1/s1
InChIKeyLORSXAVIBUSWSR-UBDQQSCGSA-N
MW456.51 g/mol
LogP3.73
Rot. Bonds7

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

propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 91465118) has the molecular formula C22H31F3N4O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID91465118
Molecular FormulaC22H31F3N4O3
Molecular Weight456.51 g/mol
Exact Mass456.23
IUPAC Namepropan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21
InChIInChI=1S/C22H31F3N4O3/c1-4-5-18(28-21(31)32-13(2)3)20(30)27-17-8-6-14-11-29(12-16(14)17)19-9-7-15(10-26-19)22(23,24)25/h7,9-10,13-14,16-18H,4-6,8,11-12H2,1-3H3,(H,27,30)(H,28,31)/t14-,16+,17+,18+/m1/s1
InChIKeyLORSXAVIBUSWSR-UBDQQSCGSA-N
XLogP3.73
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate 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

(2S)-N-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide
CID 66996871
[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid
CID 67400916
(2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide
CID 123269993
(2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66997413
(2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide
CID 66997411
(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
(2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide
CID 66997431
(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
tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate
CID 55962083
[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-propan-2-ylcarbamic acid
CID 66590594
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9227761
(2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
CID 91073995

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate (CID 91465118) is propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate is CCC[C@H](NC(=O)OC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21.
What is the InChIKey of propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is LORSXAVIBUSWSR-UBDQQSCGSA-N. The full InChI is InChI=1S/C22H31F3N4O3/c1-4-5-18(28-21(31)32-13(2)3)20(30)27-17-8-6-14-11-29(12-16(14)17)19-9-7-15(10-26-19)22(23,24)25/h7,9-10,13-14,16-18H,4-6,8,11-12H2,1-3H3,(H,27,30)(H,28,31)/t14-,16+,17+,18+/m1/s1.
What are the key properties of propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate?
propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 456.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-1-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 91465118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).