(2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide

C14H20F3N5O — CID 97064269

IUPAC(2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide
SMILESC=CCNC(=O)[C@@H](C)NCc1nnc2n1CCC[C@@H]2C(F)(F)F
InChIInChI=1S/C14H20F3N5O/c1-3-6-18-13(23)9(2)19-8-11-20-21-12-10(14(15,16)17)5-4-7-22(11)12/h3,9-10,19H,1,4-8H2,2H3,(H,18,23)/t9-,10+/m1/s1
InChIKeyBCMPPOQGFNBJTQ-ZJUUUORDSA-N
MW331.34 g/mol
LogP1.50
Rot. Bonds6

About (2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide

(2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide (PubChem CID 97064269) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is (2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide
PubChem CID97064269
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name(2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide
SMILESC=CCNC(=O)[C@@H](C)NCc1nnc2n1CCC[C@@H]2C(F)(F)F
InChIInChI=1S/C14H20F3N5O/c1-3-6-18-13(23)9(2)19-8-11-20-21-12-10(14(15,16)17)5-4-7-22(11)12/h3,9-10,19H,1,4-8H2,2H3,(H,18,23)/t9-,10+/m1/s1
InChIKeyBCMPPOQGFNBJTQ-ZJUUUORDSA-N
XLogP1.50
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide?
The IUPAC name of (2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide (CID 97064269) is (2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide.
What is the SMILES notation for (2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide?
The canonical SMILES for (2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide is C=CCNC(=O)[C@@H](C)NCc1nnc2n1CCC[C@@H]2C(F)(F)F.
What is the InChIKey of (2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide?
The InChIKey is BCMPPOQGFNBJTQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20F3N5O/c1-3-6-18-13(23)9(2)19-8-11-20-21-12-10(14(15,16)17)5-4-7-22(11)12/h3,9-10,19H,1,4-8H2,2H3,(H,18,23)/t9-,10+/m1/s1.
What are the key properties of (2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide?
(2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide has a molecular weight of 331.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-prop-2-enyl-2-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]propanamide is sourced from PubChem (CID 97064269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).