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

C19H18ClF5N4O — CID 59009423

IUPAC[4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESN[C@H](Cc1cc(F)c(Cl)cc1F)C1CCN(C(=O)c2cnc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H18ClF5N4O/c20-13-7-14(21)11(5-15(13)22)6-16(26)10-1-3-29(4-2-10)17(30)12-8-27-18(28-9-12)19(23,24)25/h5,7-10,16H,1-4,6,26H2/t16-/m1/s1
InChIKeyWWXVIJOZXAWZCQ-MRXNPFEDSA-N
MW448.82 g/mol
LogP3.85
Rot. Bonds4

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

[4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 59009423) has the molecular formula C19H18ClF5N4O and a molecular weight of 448.82 g/mol. Its IUPAC name is [4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID59009423
Molecular FormulaC19H18ClF5N4O
Molecular Weight448.82 g/mol
Exact Mass448.11
IUPAC Name[4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESN[C@H](Cc1cc(F)c(Cl)cc1F)C1CCN(C(=O)c2cnc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H18ClF5N4O/c20-13-7-14(21)11(5-15(13)22)6-16(26)10-1-3-29(4-2-10)17(30)12-8-27-18(28-9-12)19(23,24)25/h5,7-10,16H,1-4,6,26H2/t16-/m1/s1
InChIKeyWWXVIJOZXAWZCQ-MRXNPFEDSA-N
XLogP3.85
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.82
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of [4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 59009423) is [4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is N[C@H](Cc1cc(F)c(Cl)cc1F)C1CCN(C(=O)c2cnc(C(F)(F)F)nc2)CC1.
What is the InChIKey of [4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is WWXVIJOZXAWZCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18ClF5N4O/c20-13-7-14(21)11(5-15(13)22)6-16(26)10-1-3-29(4-2-10)17(30)12-8-27-18(28-9-12)19(23,24)25/h5,7-10,16H,1-4,6,26H2/t16-/m1/s1.
What are the key properties of [4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
[4-[(1R)-1-amino-2-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 448.82 g/mol, XLogP of 3.85, 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-(4-chloro-2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 59009423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).