N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide

C33H44F3N3O4 — CID 68617084

IUPACN-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide
SMILESCCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)cc1OCCCOC(F)(F)F
InChIInChI=1S/C33H44F3N3O4/c1-4-23-11-14-26(17-29(23)42-15-8-16-43-33(34,35)36)32(41)39(22(2)3)21-28-19-37-18-27(28)20-38-31(40)30(25-12-13-25)24-9-6-5-7-10-24/h5-7,9-11,14,17,22,25,27-28,30,37H,4,8,12-13,15-16,18-21H2,1-3H3,(H,38,40)/t27-,28-,30?/m0/s1
InChIKeyOHGLXVNPVBEKNA-SRBHEWTHSA-N
MW603.73 g/mol
LogP5.55
Rot. Bonds15

About N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide

N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide (PubChem CID 68617084) has the molecular formula C33H44F3N3O4 and a molecular weight of 603.73 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide
PubChem CID68617084
Molecular FormulaC33H44F3N3O4
Molecular Weight603.73 g/mol
Exact Mass603.33
IUPAC NameN-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide
SMILESCCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)cc1OCCCOC(F)(F)F
InChIInChI=1S/C33H44F3N3O4/c1-4-23-11-14-26(17-29(23)42-15-8-16-43-33(34,35)36)32(41)39(22(2)3)21-28-19-37-18-27(28)20-38-31(40)30(25-12-13-25)24-9-6-5-7-10-24/h5-7,9-11,14,17,22,25,27-28,30,37H,4,8,12-13,15-16,18-21H2,1-3H3,(H,38,40)/t27-,28-,30?/m0/s1
InChIKeyOHGLXVNPVBEKNA-SRBHEWTHSA-N
XLogP5.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide?
The IUPAC name of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide (CID 68617084) is N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide.
What is the SMILES notation for N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide?
The canonical SMILES for N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide is CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)cc1OCCCOC(F)(F)F.
What is the InChIKey of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide?
The InChIKey is OHGLXVNPVBEKNA-SRBHEWTHSA-N. The full InChI is InChI=1S/C33H44F3N3O4/c1-4-23-11-14-26(17-29(23)42-15-8-16-43-33(34,35)36)32(41)39(22(2)3)21-28-19-37-18-27(28)20-38-31(40)30(25-12-13-25)24-9-6-5-7-10-24/h5-7,9-11,14,17,22,25,27-28,30,37H,4,8,12-13,15-16,18-21H2,1-3H3,(H,38,40)/t27-,28-,30?/m0/s1.
What are the key properties of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide?
N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide has a molecular weight of 603.73 g/mol, XLogP of 5.55, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide is sourced from PubChem (CID 68617084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).