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

C32H43F2N3O4 — CID 68615916

IUPACN-[[(3S,4S)-4-[[(2-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]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)ccc1C(F)F
InChIInChI=1S/C32H43F2N3O4/c1-21(2)37(32(39)24-12-13-27(30(33)34)28(16-24)41-15-7-14-40-3)20-26-18-35-17-25(26)19-36-31(38)29(23-10-11-23)22-8-5-4-6-9-22/h4-6,8-9,12-13,16,21,23,25-26,29-30,35H,7,10-11,14-15,17-20H2,1-3H3,(H,36,38)/t25-,26-,29?/m0/s1
InChIKeyJZNNDLJGSXWYGS-QEGCZXFXSA-N
MW571.71 g/mol
LogP5.04
Rot. Bonds15

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

N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 68615916) has the molecular formula C32H43F2N3O4 and a molecular weight of 571.71 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[(2-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-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID68615916
Molecular FormulaC32H43F2N3O4
Molecular Weight571.71 g/mol
Exact Mass571.32
IUPAC NameN-[[(3S,4S)-4-[[(2-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]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)ccc1C(F)F
InChIInChI=1S/C32H43F2N3O4/c1-21(2)37(32(39)24-12-13-27(30(33)34)28(16-24)41-15-7-14-40-3)20-26-18-35-17-25(26)19-36-31(38)29(23-10-11-23)22-8-5-4-6-9-22/h4-6,8-9,12-13,16,21,23,25-26,29-30,35H,7,10-11,14-15,17-20H2,1-3H3,(H,36,38)/t25-,26-,29?/m0/s1
InChIKeyJZNNDLJGSXWYGS-QEGCZXFXSA-N
XLogP5.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 55.04
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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Related Compounds

PF-429242
CID 23661637
N-{[(3s,4s)-4-Benzylpyrrolidin-3-Yl]methyl}-4-Methoxy-3-(3-Methoxypropoxy)-N-(Propan-2-Yl)benzamide
CID 11518143
GT-0198
CID 71584823
4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-N-propan-2-ylbenzamide
CID 44275761
N-Ethyl-4-{(3-methoxy-phenyl)-[8-(3-methyl-but-2-enyl)-8-aza-bicyclo[3.2.1]oct-3-ylidene]-methyl}-benzamide
CID 44306977
N-((2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl)-4-ethyl-N-isopropyl-3-(3-methoxypropoxy)benzamide
CID 45270275
3-ethoxy-N-(2-methyl-1-phenylpropyl)benzamide
CID 2974778
N-(2-methoxyphenethyl)-4-((diethylamino)methyl)-N-(pyrrolidin-3-yl)benzamide
CID 44433028
2-[(2S)-1-[4-(cyclopropylmethylamino)cyclohexyl]-3-methylbutan-2-yl]-8-(2,4-difluorophenoxy)-4,5-dihydro-3H-2-benzazepin-1-one
CID 57797640
N-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide
CID 71585155
N-[1-(2-fluoro-5-methoxyphenyl)ethyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131636001
4-[(2-Dimethylamino-ethylamino)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide
CID 10762543

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[[(2-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-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 68615916) is N-[[(3S,4S)-4-[[(2-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-[[(2-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-[[(2-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]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)ccc1C(F)F.
What is the InChIKey of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is JZNNDLJGSXWYGS-QEGCZXFXSA-N. The full InChI is InChI=1S/C32H43F2N3O4/c1-21(2)37(32(39)24-12-13-27(30(33)34)28(16-24)41-15-7-14-40-3)20-26-18-35-17-25(26)19-36-31(38)29(23-10-11-23)22-8-5-4-6-9-22/h4-6,8-9,12-13,16,21,23,25-26,29-30,35H,7,10-11,14-15,17-20H2,1-3H3,(H,36,38)/t25-,26-,29?/m0/s1.
What are the key properties of N-[[(3S,4S)-4-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-[[(2-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 5.04, 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-(difluoromethyl)-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 68615916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).