methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate

C20H24F3N5O3 — CID 155597076

IUPACmethyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCN(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)C1
InChIInChI=1S/C20H24F3N5O3/c1-13(9-16-26-24-12-27(16)2)14-5-4-6-15(10-14)25-18(30)28-8-7-19(11-28,17(29)31-3)20(21,22)23/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,25,30)/t13-,19?/m1/s1
InChIKeyDSMIIKNPPFTWGI-BSOCMFCZSA-N
MW439.44 g/mol
LogP3.12
Rot. Bonds5

About methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 155597076) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID155597076
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Namemethyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCN(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)C1
InChIInChI=1S/C20H24F3N5O3/c1-13(9-16-26-24-12-27(16)2)14-5-4-6-15(10-14)25-18(30)28-8-7-19(11-28,17(29)31-3)20(21,22)23/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,25,30)/t13-,19?/m1/s1
InChIKeyDSMIIKNPPFTWGI-BSOCMFCZSA-N
XLogP3.12
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

(2S)-N-(3-cyclopropyl-4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124886168
(3R,4R)-1-acetyl-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide
CID 121345997
(3S,4S)-1-acetyl-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide
CID 121346240
tert-butyl N-[3-[1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate
CID 139349889
(Z)-2-(cyclopropylmethylimino)-N-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(methylideneamino)pent-3-enamide
CID 139360839
3-N-methyl-1-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1,3-dicarboxamide
CID 155597048
1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 155597145
tert-butyl N-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamate
CID 156051421
1-[[3-[2-(4-Methyl-1,2,4-triazol-3-yl)ethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 156051481
tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate
CID 165378688
2-[3-[1-Acetyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078801
methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate
CID 166078821

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 155597076) is methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate is COC(=O)C1(C(F)(F)F)CCN(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)C1.
What is the InChIKey of methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is DSMIIKNPPFTWGI-BSOCMFCZSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-13(9-16-26-24-12-27(16)2)14-5-4-6-15(10-14)25-18(30)28-8-7-19(11-28,17(29)31-3)20(21,22)23/h4-6,10,12-13H,7-9,11H2,1-3H3,(H,25,30)/t13-,19?/m1/s1.
What are the key properties of methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 155597076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).