N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine

C18H16F7N3 — CID 87635860

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
SMILESFc1ccc(CNC2CCN(c3ccc(C(F)(F)F)cn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F7N3/c19-13-3-1-11(15(7-13)18(23,24)25)8-26-14-5-6-28(10-14)16-4-2-12(9-27-16)17(20,21)22/h1-4,7,9,14,26H,5-6,8,10H2
InChIKeyPJVVNBHJSHQLOH-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.63
Rot. Bonds4

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine (PubChem CID 87635860) has the molecular formula C18H16F7N3 and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
PubChem CID87635860
Molecular FormulaC18H16F7N3
Molecular Weight407.33 g/mol
Exact Mass407.12
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
SMILESFc1ccc(CNC2CCN(c3ccc(C(F)(F)F)cn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F7N3/c19-13-3-1-11(15(7-13)18(23,24)25)8-26-14-5-6-28(10-14)16-4-2-12(9-27-16)17(20,21)22/h1-4,7,9,14,26H,5-6,8,10H2
InChIKeyPJVVNBHJSHQLOH-UHFFFAOYSA-N
XLogP4.63
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 59860364
1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 87635685
1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 87180659
(3S)-N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine
CID 28730958
N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride
CID 87637814
N-benzyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine
CID 119111040
2-[2-[[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]amino]methyl]phenoxy]ethanol
CID 45244033
N-(1,2-oxazol-3-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine
CID 86283936
(3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 140532256
1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874842
N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]cyclopropanamine
CID 62592662
N-(1-benzofuran-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine
CID 119111019

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine (CID 87635860) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine is Fc1ccc(CNC2CCN(c3ccc(C(F)(F)F)cn3)C2)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine?
The InChIKey is PJVVNBHJSHQLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F7N3/c19-13-3-1-11(15(7-13)18(23,24)25)8-26-14-5-6-28(10-14)16-4-2-12(9-27-16)17(20,21)22/h1-4,7,9,14,26H,5-6,8,10H2.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine has a molecular weight of 407.33 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine is sourced from PubChem (CID 87635860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).