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

C40H55F2N5O2 — CID 10439507

IUPAC2-[(3S)-1-[7-[[1-[[4-(difluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCC(C)N(CCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC(F)F)CC1
InChIInChI=1S/C40H55F2N5O2/c1-31(2)47(36-20-26-46(27-21-36)29-32-28-44-22-18-37(32)49-39(41)42)24-13-5-3-4-12-23-45-25-19-35(30-45)40(38(43)48,33-14-8-6-9-15-33)34-16-10-7-11-17-34/h6-11,14-18,22,28,31,35-36,39H,3-5,12-13,19-21,23-27,29-30H2,1-2H3,(H2,43,48)/t35-/m1/s1
InChIKeyHKRKXIBHUFBONT-PGUFJCEWSA-N
MW675.91 g/mol
LogP7.10
Rot. Bonds18

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

2-[(3S)-1-[7-[[1-[[4-(difluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 10439507) has the molecular formula C40H55F2N5O2 and a molecular weight of 675.91 g/mol. Its IUPAC name is 2-[(3S)-1-[7-[[1-[[4-(difluoromethoxy)-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-(difluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID10439507
Molecular FormulaC40H55F2N5O2
Molecular Weight675.91 g/mol
Exact Mass675.43
IUPAC Name2-[(3S)-1-[7-[[1-[[4-(difluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCC(C)N(CCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC(F)F)CC1
InChIInChI=1S/C40H55F2N5O2/c1-31(2)47(36-20-26-46(27-21-36)29-32-28-44-22-18-37(32)49-39(41)42)24-13-5-3-4-12-23-45-25-19-35(30-45)40(38(43)48,33-14-8-6-9-15-33)34-16-10-7-11-17-34/h6-11,14-18,22,28,31,35-36,39H,3-5,12-13,19-21,23-27,29-30H2,1-2H3,(H2,43,48)/t35-/m1/s1
InChIKeyHKRKXIBHUFBONT-PGUFJCEWSA-N
XLogP7.10
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.91
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(difluoromethoxy)-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-(difluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 10439507) is 2-[(3S)-1-[7-[[1-[[4-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is CC(C)N(CCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC(F)F)CC1.
What is the InChIKey of 2-[(3S)-1-[7-[[1-[[4-(difluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is HKRKXIBHUFBONT-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H55F2N5O2/c1-31(2)47(36-20-26-46(27-21-36)29-32-28-44-22-18-37(32)49-39(41)42)24-13-5-3-4-12-23-45-25-19-35(30-45)40(38(43)48,33-14-8-6-9-15-33)34-16-10-7-11-17-34/h6-11,14-18,22,28,31,35-36,39H,3-5,12-13,19-21,23-27,29-30H2,1-2H3,(H2,43,48)/t35-/m1/s1.
What are the key properties of 2-[(3S)-1-[7-[[1-[[4-(difluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[7-[[1-[[4-(difluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 675.91 g/mol, XLogP of 7.10, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[7-[[1-[[4-(difluoromethoxy)-3-pyridinyl]methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 10439507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).