N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine

C27H25F4N3 — CID 175937999

IUPACN-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine
SMILESCc1nc2ccc(-c3c(F)c(F)c(-c4ccc(CNC5CCCCC5)cc4)c(F)c3F)cc2[nH]1
InChIInChI=1S/C27H25F4N3/c1-15-33-20-12-11-18(13-21(20)34-15)23-26(30)24(28)22(25(29)27(23)31)17-9-7-16(8-10-17)14-32-19-5-3-2-4-6-19/h7-13,19,32H,2-6,14H2,1H3,(H,33,34)
InChIKeyKXFZBVQQXCWXAW-UHFFFAOYSA-N
MW467.51 g/mol
LogP7.18
Rot. Bonds5

About N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine

N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine (PubChem CID 175937999) has the molecular formula C27H25F4N3 and a molecular weight of 467.51 g/mol. Its IUPAC name is N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine
PubChem CID175937999
Molecular FormulaC27H25F4N3
Molecular Weight467.51 g/mol
Exact Mass467.20
IUPAC NameN-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine
SMILESCc1nc2ccc(-c3c(F)c(F)c(-c4ccc(CNC5CCCCC5)cc4)c(F)c3F)cc2[nH]1
InChIInChI=1S/C27H25F4N3/c1-15-33-20-12-11-18(13-21(20)34-15)23-26(30)24(28)22(25(29)27(23)31)17-9-7-16(8-10-17)14-32-19-5-3-2-4-6-19/h7-13,19,32H,2-6,14H2,1H3,(H,33,34)
InChIKeyKXFZBVQQXCWXAW-UHFFFAOYSA-N
XLogP7.18
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine?
The IUPAC name of N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine (CID 175937999) is N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine is Cc1nc2ccc(-c3c(F)c(F)c(-c4ccc(CNC5CCCCC5)cc4)c(F)c3F)cc2[nH]1.
What is the InChIKey of N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine?
The InChIKey is KXFZBVQQXCWXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3/c1-15-33-20-12-11-18(13-21(20)34-15)23-26(30)24(28)22(25(29)27(23)31)17-9-7-16(8-10-17)14-32-19-5-3-2-4-6-19/h7-13,19,32H,2-6,14H2,1H3,(H,33,34).
What are the key properties of N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine?
N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine has a molecular weight of 467.51 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine is sourced from PubChem (CID 175937999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).