N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C32H43F2N3O4 — CID 59512443

IUPACN-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)ccc1C(F)F
InChIInChI=1S/C32H43F2N3O4/c1-22(2)36(32(39)24-10-13-28(31(33)34)29(17-24)41-15-7-14-40-3)20-25-18-35-19-26(25)21-37(27-11-12-27)30(38)16-23-8-5-4-6-9-23/h4-6,8-10,13,17,22,25-27,31,35H,7,11-12,14-16,18-21H2,1-3H3/t25-,26-/m0/s1
InChIKeyHEOMKRXKCGVSGY-UIOOFZCWSA-N
MW571.71 g/mol
LogP4.96
Rot. Bonds15

About N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 59512443) has the molecular formula C32H43F2N3O4 and a molecular weight of 571.71 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID59512443
Molecular FormulaC32H43F2N3O4
Molecular Weight571.71 g/mol
Exact Mass571.32
IUPAC NameN-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)ccc1C(F)F
InChIInChI=1S/C32H43F2N3O4/c1-22(2)36(32(39)24-10-13-28(31(33)34)29(17-24)41-15-7-14-40-3)20-25-18-35-19-26(25)21-37(27-11-12-27)30(38)16-23-8-5-4-6-9-23/h4-6,8-10,13,17,22,25-27,31,35H,7,11-12,14-16,18-21H2,1-3H3/t25-,26-/m0/s1
InChIKeyHEOMKRXKCGVSGY-UIOOFZCWSA-N
XLogP4.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide with MolForge

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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-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 59512443) is N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)Cc2ccccc2)C2CC2)C(C)C)ccc1C(F)F.
What is the InChIKey of N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is HEOMKRXKCGVSGY-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H43F2N3O4/c1-22(2)36(32(39)24-10-13-28(31(33)34)29(17-24)41-15-7-14-40-3)20-25-18-35-19-26(25)21-37(27-11-12-27)30(38)16-23-8-5-4-6-9-23/h4-6,8-10,13,17,22,25-27,31,35H,7,11-12,14-16,18-21H2,1-3H3/t25-,26-/m0/s1.
What are the key properties of N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-[[cyclopropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 571.71 g/mol, XLogP of 4.96, 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-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 59512443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).