[(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

C35H38F3N5O3 — CID 69203812

IUPAC[(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESCc1cc(C)c(C(c2cc(F)cc(F)c2)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(C)c1
InChIInChI=1S/C35H38F3N5O3/c1-22-16-23(2)32(24(3)17-22)33(25-18-26(36)20-27(37)19-25)43(35(44)45)31-10-11-39-34(41-31)40-28-8-9-30(29(38)21-28)46-15-7-14-42-12-5-4-6-13-42/h8-11,16-21,33H,4-7,12-15H2,1-3H3,(H,44,45)(H,39,40,41)
InChIKeyAYIASSPCHPXHSK-UHFFFAOYSA-N
MW633.72 g/mol
LogP8.09
Rot. Bonds11

About [(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

[(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69203812) has the molecular formula C35H38F3N5O3 and a molecular weight of 633.72 g/mol. Its IUPAC name is [(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69203812
Molecular FormulaC35H38F3N5O3
Molecular Weight633.72 g/mol
Exact Mass633.29
IUPAC Name[(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESCc1cc(C)c(C(c2cc(F)cc(F)c2)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(C)c1
InChIInChI=1S/C35H38F3N5O3/c1-22-16-23(2)32(24(3)17-22)33(25-18-26(36)20-27(37)19-25)43(35(44)45)31-10-11-39-34(41-31)40-28-8-9-30(29(38)21-28)46-15-7-14-42-12-5-4-6-13-42/h8-11,16-21,33H,4-7,12-15H2,1-3H3,(H,44,45)(H,39,40,41)
InChIKeyAYIASSPCHPXHSK-UHFFFAOYSA-N
XLogP8.09
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 58.09
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 [(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (CID 69203812) is [(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)c(C(c2cc(F)cc(F)c2)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(C)c1.
What is the InChIKey of [(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is AYIASSPCHPXHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O3/c1-22-16-23(2)32(24(3)17-22)33(25-18-26(36)20-27(37)19-25)43(35(44)45)31-10-11-39-34(41-31)40-28-8-9-30(29(38)21-28)46-15-7-14-42-12-5-4-6-13-42/h8-11,16-21,33H,4-7,12-15H2,1-3H3,(H,44,45)(H,39,40,41).
What are the key properties of [(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
[(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 633.72 g/mol, XLogP of 8.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69203812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).