N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C20H23F6N3O2 — CID 45270958

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H23F6N3O2/c21-14-9-16(23)15(22)7-11(14)6-12(27)8-17(30)29-5-1-2-13(29)10-28-18(31)19(3-4-19)20(24,25)26/h7,9,12-13H,1-6,8,10,27H2,(H,28,31)/t12-,13+/m1/s1
InChIKeyYTHJXAUPNDUWBV-OLZOCXBDSA-N
MW451.41 g/mol
LogP2.81
Rot. Bonds7

About N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 45270958) has the molecular formula C20H23F6N3O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID45270958
Molecular FormulaC20H23F6N3O2
Molecular Weight451.41 g/mol
Exact Mass451.17
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H23F6N3O2/c21-14-9-16(23)15(22)7-11(14)6-12(27)8-17(30)29-5-1-2-13(29)10-28-18(31)19(3-4-19)20(24,25)26/h7,9,12-13H,1-6,8,10,27H2,(H,28,31)/t12-,13+/m1/s1
InChIKeyYTHJXAUPNDUWBV-OLZOCXBDSA-N
XLogP2.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 45270958) is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is YTHJXAUPNDUWBV-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H23F6N3O2/c21-14-9-16(23)15(22)7-11(14)6-12(27)8-17(30)29-5-1-2-13(29)10-28-18(31)19(3-4-19)20(24,25)26/h7,9,12-13H,1-6,8,10,27H2,(H,28,31)/t12-,13+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 451.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 45270958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).