1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine

C28H31F4N3O — CID 121413100

IUPAC1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine
SMILESCc1ccc(OCCN2CCC(CNC(c3ccc(F)cc3)c3ccccn3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H31F4N3O/c1-20-5-10-26(24(18-20)28(30,31)32)36-17-16-35-14-11-21(12-15-35)19-34-27(25-4-2-3-13-33-25)22-6-8-23(29)9-7-22/h2-10,13,18,21,27,34H,11-12,14-17,19H2,1H3
InChIKeyBBMSJEWXBXZWMW-UHFFFAOYSA-N
MW501.57 g/mol
LogP6.02
Rot. Bonds9

About 1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine

1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine (PubChem CID 121413100) has the molecular formula C28H31F4N3O and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine
PubChem CID121413100
Molecular FormulaC28H31F4N3O
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC Name1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine
SMILESCc1ccc(OCCN2CCC(CNC(c3ccc(F)cc3)c3ccccn3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H31F4N3O/c1-20-5-10-26(24(18-20)28(30,31)32)36-17-16-35-14-11-21(12-15-35)19-34-27(25-4-2-3-13-33-25)22-6-8-23(29)9-7-22/h2-10,13,18,21,27,34H,11-12,14-17,19H2,1H3
InChIKeyBBMSJEWXBXZWMW-UHFFFAOYSA-N
XLogP6.02
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine (CID 121413100) is 1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine is Cc1ccc(OCCN2CCC(CNC(c3ccc(F)cc3)c3ccccn3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?
The InChIKey is BBMSJEWXBXZWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O/c1-20-5-10-26(24(18-20)28(30,31)32)36-17-16-35-14-11-21(12-15-35)19-34-27(25-4-2-3-13-33-25)22-6-8-23(29)9-7-22/h2-10,13,18,21,27,34H,11-12,14-17,19H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?
1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine has a molecular weight of 501.57 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[[1-[2-[4-methyl-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 121413100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).