2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C41H57F2N5O3 — CID 85105562

IUPAC2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCOc1ccnc(OC(F)F)c1CN1CCC(N(CCCCCCCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
InChIInChI=1S/C41H57F2N5O3/c1-31(2)48(35-21-27-47(28-22-35)30-36-37(50-3)19-23-45-38(36)51-40(42)43)25-14-6-4-5-13-24-46-26-20-34(29-46)41(39(44)49,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35,40H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,44,49)
InChIKeyFCOWCYAZFJWOST-UHFFFAOYSA-N
MW705.94 g/mol
LogP7.11
Rot. Bonds19

About 2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 85105562) has the molecular formula C41H57F2N5O3 and a molecular weight of 705.94 g/mol. Its IUPAC name is 2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID85105562
Molecular FormulaC41H57F2N5O3
Molecular Weight705.94 g/mol
Exact Mass705.44
IUPAC Name2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCOc1ccnc(OC(F)F)c1CN1CCC(N(CCCCCCCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
InChIInChI=1S/C41H57F2N5O3/c1-31(2)48(35-21-27-47(28-22-35)30-36-37(50-3)19-23-45-38(36)51-40(42)43)25-14-6-4-5-13-24-46-26-20-34(29-46)41(39(44)49,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35,40H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,44,49)
InChIKeyFCOWCYAZFJWOST-UHFFFAOYSA-N
XLogP7.11
TPSA84.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.94
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 85105562) is 2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is COc1ccnc(OC(F)F)c1CN1CCC(N(CCCCCCCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1.
What is the InChIKey of 2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is FCOWCYAZFJWOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57F2N5O3/c1-31(2)48(35-21-27-47(28-22-35)30-36-37(50-3)19-23-45-38(36)51-40(42)43)25-14-6-4-5-13-24-46-26-20-34(29-46)41(39(44)49,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35,40H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,44,49).
What are the key properties of 2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 705.94 g/mol, XLogP of 7.11, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-[[1-[[2-(difluoromethoxy)-4-methoxy-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 85105562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).