[4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

C19H19ClF4N4O — CID 59009420

IUPAC[4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESN[C@H](Cc1cc(Cl)ccc1F)C1CCN(C(=O)c2cnc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H19ClF4N4O/c20-14-1-2-15(21)12(7-14)8-16(25)11-3-5-28(6-4-11)17(29)13-9-26-18(27-10-13)19(22,23)24/h1-2,7,9-11,16H,3-6,8,25H2/t16-/m1/s1
InChIKeyLPRKLJVQKBVKSJ-MRXNPFEDSA-N
MW430.83 g/mol
LogP3.71
Rot. Bonds4

About [4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

[4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 59009420) has the molecular formula C19H19ClF4N4O and a molecular weight of 430.83 g/mol. Its IUPAC name is [4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID59009420
Molecular FormulaC19H19ClF4N4O
Molecular Weight430.83 g/mol
Exact Mass430.12
IUPAC Name[4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESN[C@H](Cc1cc(Cl)ccc1F)C1CCN(C(=O)c2cnc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H19ClF4N4O/c20-14-1-2-15(21)12(7-14)8-16(25)11-3-5-28(6-4-11)17(29)13-9-26-18(27-10-13)19(22,23)24/h1-2,7,9-11,16H,3-6,8,25H2/t16-/m1/s1
InChIKeyLPRKLJVQKBVKSJ-MRXNPFEDSA-N
XLogP3.71
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of [4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 59009420) is [4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is N[C@H](Cc1cc(Cl)ccc1F)C1CCN(C(=O)c2cnc(C(F)(F)F)nc2)CC1.
What is the InChIKey of [4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is LPRKLJVQKBVKSJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19ClF4N4O/c20-14-1-2-15(21)12(7-14)8-16(25)11-3-5-28(6-4-11)17(29)13-9-26-18(27-10-13)19(22,23)24/h1-2,7,9-11,16H,3-6,8,25H2/t16-/m1/s1.
What are the key properties of [4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
[4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 430.83 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-2-(5-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 59009420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).