(4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal

C15H22F3N5O — CID 170161038

IUPAC(4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
SMILESCCN[C@H](CCC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H22F3N5O/c1-2-19-13(4-3-9-24)22-5-7-23(8-6-22)14-20-10-12(11-21-14)15(16,17)18/h9-11,13,19H,2-8H2,1H3/t13-/m0/s1
InChIKeyOAFDNSSBVAZHBA-ZDUSSCGKSA-N
MW345.37 g/mol
LogP1.53
Rot. Bonds7

About (4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal

(4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal (PubChem CID 170161038) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is (4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal.

Molecular Properties

Compound Name(4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
PubChem CID170161038
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name(4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
SMILESCCN[C@H](CCC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H22F3N5O/c1-2-19-13(4-3-9-24)22-5-7-23(8-6-22)14-20-10-12(11-21-14)15(16,17)18/h9-11,13,19H,2-8H2,1H3/t13-/m0/s1
InChIKeyOAFDNSSBVAZHBA-ZDUSSCGKSA-N
XLogP1.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The IUPAC name of (4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal (CID 170161038) is (4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal.
What is the SMILES notation for (4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The canonical SMILES for (4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal is CCN[C@H](CCC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The InChIKey is OAFDNSSBVAZHBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22F3N5O/c1-2-19-13(4-3-9-24)22-5-7-23(8-6-22)14-20-10-12(11-21-14)15(16,17)18/h9-11,13,19H,2-8H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
(4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal has a molecular weight of 345.37 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal is sourced from PubChem (CID 170161038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).