N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide

C16H16F3N5O — CID 175945464

IUPACN-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)c2ncnn2C1
InChIInChI=1S/C16H16F3N5O/c1-2-14(25)20-7-11-8-23(15-21-10-22-24(15)9-11)13-5-3-12(4-6-13)16(17,18)19/h2-6,10-11H,1,7-9H2,(H,20,25)/t11-/m1/s1
InChIKeySQRSHLWYUTWMSJ-LLVKDONJSA-N
MW351.33 g/mol
LogP2.37
Rot. Bonds4

About N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide

N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide (PubChem CID 175945464) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
PubChem CID175945464
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC NameN-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)c2ncnn2C1
InChIInChI=1S/C16H16F3N5O/c1-2-14(25)20-7-11-8-23(15-21-10-22-24(15)9-11)13-5-3-12(4-6-13)16(17,18)19/h2-6,10-11H,1,7-9H2,(H,20,25)/t11-/m1/s1
InChIKeySQRSHLWYUTWMSJ-LLVKDONJSA-N
XLogP2.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945486
[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanol
CID 168965785
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886
N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 168965859
CID 168966022
CID 168966022
tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate
CID 168965790
N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 169043846
N-[[(6R)-4-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945467
N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide
CID 172543276
N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide
CID 172543060
N-[[4-methyl-1-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazin-3-yl]methyl]prop-2-enamide
CID 172543167
N-[[2-[[3-(nitrosomethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-6-yl]methyl]prop-2-enamide
CID 168965809

Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide (CID 175945464) is N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide is C=CC(=O)NC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)c2ncnn2C1.
What is the InChIKey of N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The InChIKey is SQRSHLWYUTWMSJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-2-14(25)20-7-11-8-23(15-21-10-22-24(15)9-11)13-5-3-12(4-6-13)16(17,18)19/h2-6,10-11H,1,7-9H2,(H,20,25)/t11-/m1/s1.
What are the key properties of N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide has a molecular weight of 351.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 175945464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).