2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide

C40H54F3N5O2 — CID 10055473

IUPAC2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide
SMILESCC(C)N(CCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC(F)(F)F)CC1
InChIInChI=1S/C40H54F3N5O2/c1-31(2)48(36-20-26-47(27-21-36)29-32-28-45-22-18-37(32)50-40(41,42)43)24-13-5-3-4-12-23-46-25-19-35(30-46)39(38(44)49,33-14-8-6-9-15-33)34-16-10-7-11-17-34/h6-11,14-18,22,28,31,35-36H,3-5,12-13,19-21,23-27,29-30H2,1-2H3,(H2,44,49)/t35-/m1/s1
InChIKeyNKYHKKHUYGVRHT-PGUFJCEWSA-N
MW693.90 g/mol
LogP7.40
Rot. Bonds17

About 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide

2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide (PubChem CID 10055473) has the molecular formula C40H54F3N5O2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide
PubChem CID10055473
Molecular FormulaC40H54F3N5O2
Molecular Weight693.90 g/mol
Exact Mass693.42
IUPAC Name2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide
SMILESCC(C)N(CCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC(F)(F)F)CC1
InChIInChI=1S/C40H54F3N5O2/c1-31(2)48(36-20-26-47(27-21-36)29-32-28-45-22-18-37(32)50-40(41,42)43)24-13-5-3-4-12-23-46-25-19-35(30-46)39(38(44)49,33-14-8-6-9-15-33)34-16-10-7-11-17-34/h6-11,14-18,22,28,31,35-36H,3-5,12-13,19-21,23-27,29-30H2,1-2H3,(H2,44,49)/t35-/m1/s1
InChIKeyNKYHKKHUYGVRHT-PGUFJCEWSA-N
XLogP7.40
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.90
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide (CID 10055473) is 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide is CC(C)N(CCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC(F)(F)F)CC1.
What is the InChIKey of 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide?
The InChIKey is NKYHKKHUYGVRHT-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H54F3N5O2/c1-31(2)48(36-20-26-47(27-21-36)29-32-28-45-22-18-37(32)50-40(41,42)43)24-13-5-3-4-12-23-46-25-19-35(30-46)39(38(44)49,33-14-8-6-9-15-33)34-16-10-7-11-17-34/h6-11,14-18,22,28,31,35-36H,3-5,12-13,19-21,23-27,29-30H2,1-2H3,(H2,44,49)/t35-/m1/s1.
What are the key properties of 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide?
2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide has a molecular weight of 693.90 g/mol, XLogP of 7.40, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-2-[(3S)-1-[7-[propan-2-yl-[1-[[4-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]amino]heptyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 10055473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).