3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

C16H24F3N5O — CID 95869369

IUPAC3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C16H24F3N5O/c1-22-13(11-23-6-2-3-7-23)20-21-15(22)12-5-4-8-24(10-12)14(25)9-16(17,18)19/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyUOVSPTAFXSTPFQ-LBPRGKRZSA-N
MW359.40 g/mol
LogP2.07
Rot. Bonds4

About 3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 95869369) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID95869369
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C16H24F3N5O/c1-22-13(11-23-6-2-3-7-23)20-21-15(22)12-5-4-8-24(10-12)14(25)9-16(17,18)19/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyUOVSPTAFXSTPFQ-LBPRGKRZSA-N
XLogP2.07
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 95869369) is 3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is Cn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is UOVSPTAFXSTPFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24F3N5O/c1-22-13(11-23-6-2-3-7-23)20-21-15(22)12-5-4-8-24(10-12)14(25)9-16(17,18)19/h12H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 359.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95869369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).