(3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine

C16H18F3N3 — CID 141137555

IUPAC(3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
SMILESN[C@H]1CN(Cc2ccc[nH]2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H18F3N3/c17-13-7-15(19)14(18)6-12(13)11-3-5-22(9-16(11)20)8-10-2-1-4-21-10/h1-2,4,6-7,11,16,21H,3,5,8-9,20H2/t11-,16+/m1/s1
InChIKeyBDOCQNBVHWPZCW-BZNIZROVSA-N
MW309.33 g/mol
LogP2.75
Rot. Bonds3

About (3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine

(3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine (PubChem CID 141137555) has the molecular formula C16H18F3N3 and a molecular weight of 309.33 g/mol. Its IUPAC name is (3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
PubChem CID141137555
Molecular FormulaC16H18F3N3
Molecular Weight309.33 g/mol
Exact Mass309.15
IUPAC Name(3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
SMILESN[C@H]1CN(Cc2ccc[nH]2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H18F3N3/c17-13-7-15(19)14(18)6-12(13)11-3-5-22(9-16(11)20)8-10-2-1-4-21-10/h1-2,4,6-7,11,16,21H,3,5,8-9,20H2/t11-,16+/m1/s1
InChIKeyBDOCQNBVHWPZCW-BZNIZROVSA-N
XLogP2.75
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.75
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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Related Compounds

(3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 66606644
CID 59694806
CID 59694806
2-[(3-cyclopropylazetidin-1-yl)methyl]-1H-pyrrole
CID 131084634
2-[(3,4-diethylpyrrolidin-1-yl)methyl]-1H-pyrrole
CID 138507717
(4R)-1-(3-methylpyrido[2,3-b]pyrazin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 70324409
3-(1H-pyrrol-2-ylmethyl)-1,3-oxazolidine
CID 139266830
[(3R,4R)-1-phenyl-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
CID 91935932
4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
CID 4991180
5-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-d]imidazol-2-one
CID 70311649
2-[(2-ethylazetidin-1-yl)methyl]-1H-pyrrole
CID 131107803
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one
CID 70794333
N-[[4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 42870268

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine?
The IUPAC name of (3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine (CID 141137555) is (3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine.
What is the SMILES notation for (3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine?
The canonical SMILES for (3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine is N[C@H]1CN(Cc2ccc[nH]2)CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine?
The InChIKey is BDOCQNBVHWPZCW-BZNIZROVSA-N. The full InChI is InChI=1S/C16H18F3N3/c17-13-7-15(19)14(18)6-12(13)11-3-5-22(9-16(11)20)8-10-2-1-4-21-10/h1-2,4,6-7,11,16,21H,3,5,8-9,20H2/t11-,16+/m1/s1.
What are the key properties of (3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine?
(3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine has a molecular weight of 309.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1H-pyrrol-2-ylmethyl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine is sourced from PubChem (CID 141137555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).