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

C16H24F3N5O — CID 170160692

IUPAC(4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
SMILESCCCN[C@H](CCC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H24F3N5O/c1-2-5-20-14(4-3-10-25)23-6-8-24(9-7-23)15-21-11-13(12-22-15)16(17,18)19/h10-12,14,20H,2-9H2,1H3/t14-/m0/s1
InChIKeyBZUFJFQDZSUFNG-AWEZNQCLSA-N
MW359.40 g/mol
LogP1.92
Rot. Bonds8

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

(4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal (PubChem CID 170160692) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is (4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal.

Molecular Properties

Compound Name(4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
PubChem CID170160692
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name(4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
SMILESCCCN[C@H](CCC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H24F3N5O/c1-2-5-20-14(4-3-10-25)23-6-8-24(9-7-23)15-21-11-13(12-22-15)16(17,18)19/h10-12,14,20H,2-9H2,1H3/t14-/m0/s1
InChIKeyBZUFJFQDZSUFNG-AWEZNQCLSA-N
XLogP1.92
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.92
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-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The IUPAC name of (4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal (CID 170160692) is (4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal.
What is the SMILES notation for (4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The canonical SMILES for (4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal is CCCN[C@H](CCC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The InChIKey is BZUFJFQDZSUFNG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24F3N5O/c1-2-5-20-14(4-3-10-25)23-6-8-24(9-7-23)15-21-11-13(12-22-15)16(17,18)19/h10-12,14,20H,2-9H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
(4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal has a molecular weight of 359.40 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal is sourced from PubChem (CID 170160692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).