(3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal

C16H22F3N5O — CID 170160020

IUPAC(3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
SMILESO=CC[C@@H](C1CCCN1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H22F3N5O/c17-16(18,19)12-10-21-15(22-11-12)24-7-5-23(6-8-24)14(3-9-25)13-2-1-4-20-13/h9-11,13-14,20H,1-8H2/t13?,14-/m0/s1
InChIKeyAVTBGYDGUJTQED-KZUDCZAMSA-N
MW357.38 g/mol
LogP1.33
Rot. Bonds5

About (3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal

(3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal (PubChem CID 170160020) has the molecular formula C16H22F3N5O and a molecular weight of 357.38 g/mol. Its IUPAC name is (3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal.

Molecular Properties

Compound Name(3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
PubChem CID170160020
Molecular FormulaC16H22F3N5O
Molecular Weight357.38 g/mol
Exact Mass357.18
IUPAC Name(3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
SMILESO=CC[C@@H](C1CCCN1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H22F3N5O/c17-16(18,19)12-10-21-15(22-11-12)24-7-5-23(6-8-24)14(3-9-25)13-2-1-4-20-13/h9-11,13-14,20H,1-8H2/t13?,14-/m0/s1
InChIKeyAVTBGYDGUJTQED-KZUDCZAMSA-N
XLogP1.33
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.33
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 (3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
The IUPAC name of (3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal (CID 170160020) is (3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal.
What is the SMILES notation for (3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
The canonical SMILES for (3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal is O=CC[C@@H](C1CCCN1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
The InChIKey is AVTBGYDGUJTQED-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H22F3N5O/c17-16(18,19)12-10-21-15(22-11-12)24-7-5-23(6-8-24)14(3-9-25)13-2-1-4-20-13/h9-11,13-14,20H,1-8H2/t13?,14-/m0/s1.
What are the key properties of (3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
(3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal has a molecular weight of 357.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal is sourced from PubChem (CID 170160020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).