N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide

C34H40F3N5O4S — CID 118465495

IUPACN-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
SMILESCC(C)c1nnc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCN(C5CCOCC5)CC4(F)F)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)s1
InChIInChI=1S/C34H40F3N5O4S/c1-20(2)32-39-40-33(47-32)22-4-6-25(7-5-22)46-28-16-26(27(35)15-23(28)18-42-17-21(3)14-30(42)43)31(44)38-29-8-11-41(19-34(29,36)37)24-9-12-45-13-10-24/h4-7,15-16,20-21,24,29H,8-14,17-19H2,1-3H3,(H,38,44)/t21-,29+/m0/s1
InChIKeyCEMBDQSVVOKJBA-KCWXNJEJSA-N
MW671.79 g/mol
LogP6.25
Rot. Bonds9

About N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide

N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide (PubChem CID 118465495) has the molecular formula C34H40F3N5O4S and a molecular weight of 671.79 g/mol. Its IUPAC name is N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide.

Molecular Properties

Compound NameN-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
PubChem CID118465495
Molecular FormulaC34H40F3N5O4S
Molecular Weight671.79 g/mol
Exact Mass671.28
IUPAC NameN-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
SMILESCC(C)c1nnc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCN(C5CCOCC5)CC4(F)F)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)s1
InChIInChI=1S/C34H40F3N5O4S/c1-20(2)32-39-40-33(47-32)22-4-6-25(7-5-22)46-28-16-26(27(35)15-23(28)18-42-17-21(3)14-30(42)43)31(44)38-29-8-11-41(19-34(29,36)37)24-9-12-45-13-10-24/h4-7,15-16,20-21,24,29H,8-14,17-19H2,1-3H3,(H,38,44)/t21-,29+/m0/s1
InChIKeyCEMBDQSVVOKJBA-KCWXNJEJSA-N
XLogP6.25
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.79
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
The IUPAC name of N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide (CID 118465495) is N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide.
What is the SMILES notation for N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
The canonical SMILES for N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide is CC(C)c1nnc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCN(C5CCOCC5)CC4(F)F)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)s1.
What is the InChIKey of N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
The InChIKey is CEMBDQSVVOKJBA-KCWXNJEJSA-N. The full InChI is InChI=1S/C34H40F3N5O4S/c1-20(2)32-39-40-33(47-32)22-4-6-25(7-5-22)46-28-16-26(27(35)15-23(28)18-42-17-21(3)14-30(42)43)31(44)38-29-8-11-41(19-34(29,36)37)24-9-12-45-13-10-24/h4-7,15-16,20-21,24,29H,8-14,17-19H2,1-3H3,(H,38,44)/t21-,29+/m0/s1.
What are the key properties of N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide has a molecular weight of 671.79 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,3-difluoro-1-(oxan-4-yl)piperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide is sourced from PubChem (CID 118465495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).