N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide

C49H47F3N4O4 — CID 138721981

IUPACN-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide
SMILESCOc1c(C2CN(c3ccc(NC(=O)CCCc4ccc(-c5ccccc5F)cc4)cn3)CCO2)ccc(-c2ccc(CCCNC(=O)Cc3ccc(F)cc3)cc2)c1F
InChIInChI=1S/C49H47F3N4O4/c1-59-49-42(25-24-41(48(49)52)37-19-13-34(14-20-37)7-5-27-53-47(58)30-35-15-21-38(50)22-16-35)44-32-56(28-29-60-44)45-26-23-39(31-54-45)55-46(57)10-4-6-33-11-17-36(18-12-33)40-8-2-3-9-43(40)51/h2-3,8-9,11-26,31,44H,4-7,10,27-30,32H2,1H3,(H,53,58)(H,55,57)
InChIKeyWZVNRKZOGLNVLH-UHFFFAOYSA-N
MW812.93 g/mol
LogP9.67
Rot. Bonds16

About N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide

N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide (PubChem CID 138721981) has the molecular formula C49H47F3N4O4 and a molecular weight of 812.93 g/mol. Its IUPAC name is N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide.

Molecular Properties

Compound NameN-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide
PubChem CID138721981
Molecular FormulaC49H47F3N4O4
Molecular Weight812.93 g/mol
Exact Mass812.35
IUPAC NameN-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide
SMILESCOc1c(C2CN(c3ccc(NC(=O)CCCc4ccc(-c5ccccc5F)cc4)cn3)CCO2)ccc(-c2ccc(CCCNC(=O)Cc3ccc(F)cc3)cc2)c1F
InChIInChI=1S/C49H47F3N4O4/c1-59-49-42(25-24-41(48(49)52)37-19-13-34(14-20-37)7-5-27-53-47(58)30-35-15-21-38(50)22-16-35)44-32-56(28-29-60-44)45-26-23-39(31-54-45)55-46(57)10-4-6-33-11-17-36(18-12-33)40-8-2-3-9-43(40)51/h2-3,8-9,11-26,31,44H,4-7,10,27-30,32H2,1H3,(H,53,58)(H,55,57)
InChIKeyWZVNRKZOGLNVLH-UHFFFAOYSA-N
XLogP9.67
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.93
LogP ≤ 59.67
H-Bond Donors ≤ 52
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 N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide?
The IUPAC name of N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide (CID 138721981) is N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide.
What is the SMILES notation for N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide?
The canonical SMILES for N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide is COc1c(C2CN(c3ccc(NC(=O)CCCc4ccc(-c5ccccc5F)cc4)cn3)CCO2)ccc(-c2ccc(CCCNC(=O)Cc3ccc(F)cc3)cc2)c1F.
What is the InChIKey of N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide?
The InChIKey is WZVNRKZOGLNVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47F3N4O4/c1-59-49-42(25-24-41(48(49)52)37-19-13-34(14-20-37)7-5-27-53-47(58)30-35-15-21-38(50)22-16-35)44-32-56(28-29-60-44)45-26-23-39(31-54-45)55-46(57)10-4-6-33-11-17-36(18-12-33)40-8-2-3-9-43(40)51/h2-3,8-9,11-26,31,44H,4-7,10,27-30,32H2,1H3,(H,53,58)(H,55,57).
What are the key properties of N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide?
N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide has a molecular weight of 812.93 g/mol, XLogP of 9.67, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[3-fluoro-4-[4-[3-[[2-(4-fluorophenyl)acetyl]amino]propyl]phenyl]-2-methoxyphenyl]morpholin-4-yl]-3-pyridinyl]-4-[4-(2-fluorophenyl)phenyl]butanamide is sourced from PubChem (CID 138721981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).