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

C33H44F3N3O4 — CID 59512400

IUPACN-[[(3S,4S)-4-[[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]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)cc1OCCCOC(F)(F)F
InChIInChI=1S/C33H44F3N3O4/c1-4-25-11-12-26(18-30(25)42-15-8-16-43-33(34,35)36)32(41)38(23(2)3)21-27-19-37-20-28(27)22-39(29-13-14-29)31(40)17-24-9-6-5-7-10-24/h5-7,9-12,18,23,27-29,37H,4,8,13-17,19-22H2,1-3H3/t27-,28-/m0/s1
InChIKeyNOPZHLHYHDEYCN-NSOVKSMOSA-N
MW603.73 g/mol
LogP5.47
Rot. Bonds15

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

N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide (PubChem CID 59512400) has the molecular formula C33H44F3N3O4 and a molecular weight of 603.73 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[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-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide
PubChem CID59512400
Molecular FormulaC33H44F3N3O4
Molecular Weight603.73 g/mol
Exact Mass603.33
IUPAC NameN-[[(3S,4S)-4-[[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]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)cc1OCCCOC(F)(F)F
InChIInChI=1S/C33H44F3N3O4/c1-4-25-11-12-26(18-30(25)42-15-8-16-43-33(34,35)36)32(41)38(23(2)3)21-27-19-37-20-28(27)22-39(29-13-14-29)31(40)17-24-9-6-5-7-10-24/h5-7,9-12,18,23,27-29,37H,4,8,13-17,19-22H2,1-3H3/t27-,28-/m0/s1
InChIKeyNOPZHLHYHDEYCN-NSOVKSMOSA-N
XLogP5.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 55.47
H-Bond Donors ≤ 51
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-[[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-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide (CID 59512400) is N-[[(3S,4S)-4-[[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-[[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-[[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]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)cc1OCCCOC(F)(F)F.
What is the InChIKey of N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide?
The InChIKey is NOPZHLHYHDEYCN-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H44F3N3O4/c1-4-25-11-12-26(18-30(25)42-15-8-16-43-33(34,35)36)32(41)38(23(2)3)21-27-19-37-20-28(27)22-39(29-13-14-29)31(40)17-24-9-6-5-7-10-24/h5-7,9-12,18,23,27-29,37H,4,8,13-17,19-22H2,1-3H3/t27-,28-/m0/s1.
What are the key properties of N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-N-propan-2-yl-3-[3-(trifluoromethoxy)propoxy]benzamide?
N-[[(3S,4S)-4-[[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 5.47, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-[[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 59512400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).