(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C18H20ClF3N4O2 — CID 67953836

IUPAC(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)no1
InChIInChI=1S/C18H20ClF3N4O2/c1-17(2,3)13-8-14(25-28-13)24-16(27)12-5-4-6-26(12)15-11(19)7-10(9-23-15)18(20,21)22/h7-9,12H,4-6H2,1-3H3,(H,24,25,27)/t12-/m0/s1
InChIKeyQYNFAYQNUYQLMB-LBPRGKRZSA-N
MW416.83 g/mol
LogP4.65
Rot. Bonds3

About (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 67953836) has the molecular formula C18H20ClF3N4O2 and a molecular weight of 416.83 g/mol. Its IUPAC name is (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID67953836
Molecular FormulaC18H20ClF3N4O2
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Name(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)no1
InChIInChI=1S/C18H20ClF3N4O2/c1-17(2,3)13-8-14(25-28-13)24-16(27)12-5-4-6-26(12)15-11(19)7-10(9-23-15)18(20,21)22/h7-9,12H,4-6H2,1-3H3,(H,24,25,27)/t12-/m0/s1
InChIKeyQYNFAYQNUYQLMB-LBPRGKRZSA-N
XLogP4.65
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 46239964
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-2-carboxamide
CID 46861579
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]azetidine-2-carboxamide
CID 49847679
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 67953851
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane-1-carboxamide
CID 25267089
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(3-chloro-2-pyridinyl)-1,4-diazepane-1-carboxamide
CID 25267090
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
CID 56676569
(2R)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 67953286
LON-WEI-babf2c61-11
CID 154856959
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-[[5-(trifluoromethyl)pyridin-2-yl]amino]propanamide
CID 44193597
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 46843434
3'-Chloro-5'-trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-3-carboxylic acid (5-tert-butyl-isoxazol-3-yl)-amide
CID 46872043

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 67953836) is (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)no1.
What is the InChIKey of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is QYNFAYQNUYQLMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2/c1-17(2,3)13-8-14(25-28-13)24-16(27)12-5-4-6-26(12)15-11(19)7-10(9-23-15)18(20,21)22/h7-9,12H,4-6H2,1-3H3,(H,24,25,27)/t12-/m0/s1.
What are the key properties of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 416.83 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67953836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).