(3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine

C16H20F3N5O — CID 97117840

IUPAC(3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CCN(Cc2ncnn2-c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3N5O/c1-22(2)13-7-8-23(9-13)10-15-20-11-21-24(15)12-3-5-14(6-4-12)25-16(17,18)19/h3-6,11,13H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyBXUAKNIQQZVBAG-CYBMUJFWSA-N
MW355.36 g/mol
LogP2.30
Rot. Bonds5

About (3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine

(3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine (PubChem CID 97117840) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is (3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine
PubChem CID97117840
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name(3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CCN(Cc2ncnn2-c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3N5O/c1-22(2)13-7-8-23(9-13)10-15-20-11-21-24(15)12-3-5-14(6-4-12)25-16(17,18)19/h3-6,11,13H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyBXUAKNIQQZVBAG-CYBMUJFWSA-N
XLogP2.30
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine (CID 97117840) is (3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine is CN(C)[C@@H]1CCN(Cc2ncnn2-c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of (3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine?
The InChIKey is BXUAKNIQQZVBAG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-22(2)13-7-8-23(9-13)10-15-20-11-21-24(15)12-3-5-14(6-4-12)25-16(17,18)19/h3-6,11,13H,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine?
(3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine has a molecular weight of 355.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-dimethyl-1-[[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 97117840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).