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

C41H56F3N5O3 — CID 10439882

IUPAC2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCOc1ccnc(OC(F)(F)F)c1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
InChIInChI=1S/C41H56F3N5O3/c1-31(2)49(35-21-27-48(28-22-35)30-36-37(51-3)19-23-46-38(36)52-41(42,43)44)25-14-6-4-5-13-24-47-26-20-34(29-47)40(39(45)50,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,45,50)/t34-/m1/s1
InChIKeyQGMOCSPHINIXIL-UUWRZZSWSA-N
MW723.93 g/mol
LogP7.41
Rot. Bonds18

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

2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 10439882) has the molecular formula C41H56F3N5O3 and a molecular weight of 723.93 g/mol. Its IUPAC name is 2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID10439882
Molecular FormulaC41H56F3N5O3
Molecular Weight723.93 g/mol
Exact Mass723.43
IUPAC Name2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCOc1ccnc(OC(F)(F)F)c1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
InChIInChI=1S/C41H56F3N5O3/c1-31(2)49(35-21-27-48(28-22-35)30-36-37(51-3)19-23-46-38(36)52-41(42,43)44)25-14-6-4-5-13-24-47-26-20-34(29-47)40(39(45)50,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,45,50)/t34-/m1/s1
InChIKeyQGMOCSPHINIXIL-UUWRZZSWSA-N
XLogP7.41
TPSA84.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.93
LogP ≤ 57.41
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-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 10439882) is 2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is COc1ccnc(OC(F)(F)F)c1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1.
What is the InChIKey of 2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is QGMOCSPHINIXIL-UUWRZZSWSA-N. The full InChI is InChI=1S/C41H56F3N5O3/c1-31(2)49(35-21-27-48(28-22-35)30-36-37(51-3)19-23-46-38(36)52-41(42,43)44)25-14-6-4-5-13-24-47-26-20-34(29-47)40(39(45)50,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,45,50)/t34-/m1/s1.
What are the key properties of 2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 723.93 g/mol, XLogP of 7.41, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[7-[[1-[[4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 10439882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).