N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine

C37H40ClF3N4O4 — CID 170697831

IUPACN-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C37H40ClF3N4O4/c1-46-32-20-23(6-7-24(32)21-43-26-11-16-48-17-12-26)35-34(38)29(10-15-42-35)28-4-3-5-30(33(28)37(39,40)41)31-9-8-25(36(45-31)47-2)22-44-27-13-18-49-19-14-27/h3-10,15,20,26-27,43-44H,11-14,16-19,21-22H2,1-2H3
InChIKeyHFGVNCMZMPQGMY-UHFFFAOYSA-N
MW697.20 g/mol
LogP7.70
Rot. Bonds11

About N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine

N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine (PubChem CID 170697831) has the molecular formula C37H40ClF3N4O4 and a molecular weight of 697.20 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
PubChem CID170697831
Molecular FormulaC37H40ClF3N4O4
Molecular Weight697.20 g/mol
Exact Mass696.27
IUPAC NameN-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C37H40ClF3N4O4/c1-46-32-20-23(6-7-24(32)21-43-26-11-16-48-17-12-26)35-34(38)29(10-15-42-35)28-4-3-5-30(33(28)37(39,40)41)31-9-8-25(36(45-31)47-2)22-44-27-13-18-49-19-14-27/h3-10,15,20,26-27,43-44H,11-14,16-19,21-22H2,1-2H3
InChIKeyHFGVNCMZMPQGMY-UHFFFAOYSA-N
XLogP7.70
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.20
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?
The IUPAC name of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine (CID 170697831) is N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC1CCOCC1.
What is the InChIKey of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?
The InChIKey is HFGVNCMZMPQGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClF3N4O4/c1-46-32-20-23(6-7-24(32)21-43-26-11-16-48-17-12-26)35-34(38)29(10-15-42-35)28-4-3-5-30(33(28)37(39,40)41)31-9-8-25(36(45-31)47-2)22-44-27-13-18-49-19-14-27/h3-10,15,20,26-27,43-44H,11-14,16-19,21-22H2,1-2H3.
What are the key properties of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine?
N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine has a molecular weight of 697.20 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine is sourced from PubChem (CID 170697831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).