(2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide

C13H18F3N5O3 — CID 154855518

IUPAC(2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide
SMILESO=C(NCc1nc(C2CCCO2)n[nH]1)[C@@H]1C[C@@H](OC(F)(F)F)CN1
InChIInChI=1S/C13H18F3N5O3/c14-13(15,16)24-7-4-8(17-5-7)12(22)18-6-10-19-11(21-20-10)9-2-1-3-23-9/h7-9,17H,1-6H2,(H,18,22)(H,19,20,21)/t7-,8+,9?/m1/s1
InChIKeyUVJDBPQLANTTNO-WGTSGOJVSA-N
MW349.31 g/mol
LogP0.54
Rot. Bonds5

About (2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide

(2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide (PubChem CID 154855518) has the molecular formula C13H18F3N5O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is (2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide
PubChem CID154855518
Molecular FormulaC13H18F3N5O3
Molecular Weight349.31 g/mol
Exact Mass349.14
IUPAC Name(2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide
SMILESO=C(NCc1nc(C2CCCO2)n[nH]1)[C@@H]1C[C@@H](OC(F)(F)F)CN1
InChIInChI=1S/C13H18F3N5O3/c14-13(15,16)24-7-4-8(17-5-7)12(22)18-6-10-19-11(21-20-10)9-2-1-3-23-9/h7-9,17H,1-6H2,(H,18,22)(H,19,20,21)/t7-,8+,9?/m1/s1
InChIKeyUVJDBPQLANTTNO-WGTSGOJVSA-N
XLogP0.54
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4,4-difluoropyrrolidin-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone;dihydrochloride
CID 120352699
(4,4-difluoropyrrolidin-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 120352700
1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 136532883
3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one
CID 154738864
(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 154756727
(2S,4S)-4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
CID 154756728
(2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
CID 167805709
4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 64518834
4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide
CID 64530345
4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 64532336
4-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 103833385
[(2S,4S)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 137843247

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide (CID 154855518) is (2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide is O=C(NCc1nc(C2CCCO2)n[nH]1)[C@@H]1C[C@@H](OC(F)(F)F)CN1.
What is the InChIKey of (2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide?
The InChIKey is UVJDBPQLANTTNO-WGTSGOJVSA-N. The full InChI is InChI=1S/C13H18F3N5O3/c14-13(15,16)24-7-4-8(17-5-7)12(22)18-6-10-19-11(21-20-10)9-2-1-3-23-9/h7-9,17H,1-6H2,(H,18,22)(H,19,20,21)/t7-,8+,9?/m1/s1.
What are the key properties of (2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide has a molecular weight of 349.31 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxamide is sourced from PubChem (CID 154855518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).