4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C32H33F5N4O5 — CID 169318946

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(C2CCN(CCF)CC2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)c1
InChIInChI=1S/C32H33F5N4O5/c1-44-21-13-24(34)28(25(35)14-21)23-17-41(31(43)29(23)39-30(42)19-3-5-20(6-4-19)46-32(36)37)27-16-22(45-2)15-26(38-27)18-7-10-40(11-8-18)12-9-33/h3-6,13-16,18,23,29,32H,7-12,17H2,1-2H3,(H,39,42)/t23-,29-/m0/s1
InChIKeyMXRIJCOULCMGBM-IADCTJSHSA-N
MW648.63 g/mol
LogP5.06
Rot. Bonds11

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169318946) has the molecular formula C32H33F5N4O5 and a molecular weight of 648.63 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169318946
Molecular FormulaC32H33F5N4O5
Molecular Weight648.63 g/mol
Exact Mass648.24
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(C2CCN(CCF)CC2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)c1
InChIInChI=1S/C32H33F5N4O5/c1-44-21-13-24(34)28(25(35)14-21)23-17-41(31(43)29(23)39-30(42)19-3-5-20(6-4-19)46-32(36)37)27-16-22(45-2)15-26(38-27)18-7-10-40(11-8-18)12-9-33/h3-6,13-16,18,23,29,32H,7-12,17H2,1-2H3,(H,39,42)/t23-,29-/m0/s1
InChIKeyMXRIJCOULCMGBM-IADCTJSHSA-N
XLogP5.06
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169318946) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(C2CCN(CCF)CC2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is MXRIJCOULCMGBM-IADCTJSHSA-N. The full InChI is InChI=1S/C32H33F5N4O5/c1-44-21-13-24(34)28(25(35)14-21)23-17-41(31(43)29(23)39-30(42)19-3-5-20(6-4-19)46-32(36)37)27-16-22(45-2)15-26(38-27)18-7-10-40(11-8-18)12-9-33/h3-6,13-16,18,23,29,32H,7-12,17H2,1-2H3,(H,39,42)/t23-,29-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 648.63 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169318946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).