tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate

C29H38F3N5O4 — CID 141241322

IUPACtert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc([C@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n[nH]1
InChIInChI=1S/C29H38F3N5O4/c1-28(2,3)41-27(39)37-10-4-5-25(37)24-16-23(33-34-24)21-15-20(19-6-8-22(9-7-19)29(30,31)32)17-36(18-21)26(38)35-11-13-40-14-12-35/h6-9,16,20-21,25H,4-5,10-15,17-18H2,1-3H3,(H,33,34)/t20-,21+,25+/m1/s1
InChIKeyLDPSRINKGXMBPL-CZSZKKDXSA-N
MW577.65 g/mol
LogP5.53
Rot. Bonds3

About tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 141241322) has the molecular formula C29H38F3N5O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID141241322
Molecular FormulaC29H38F3N5O4
Molecular Weight577.65 g/mol
Exact Mass577.29
IUPAC Nametert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc([C@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n[nH]1
InChIInChI=1S/C29H38F3N5O4/c1-28(2,3)41-27(39)37-10-4-5-25(37)24-16-23(33-34-24)21-15-20(19-6-8-22(9-7-19)29(30,31)32)17-36(18-21)26(38)35-11-13-40-14-12-35/h6-9,16,20-21,25H,4-5,10-15,17-18H2,1-3H3,(H,33,34)/t20-,21+,25+/m1/s1
InChIKeyLDPSRINKGXMBPL-CZSZKKDXSA-N
XLogP5.53
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

[3-(3-amino-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141402692
[3-[3-(2-aminopropan-2-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 141241347
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141241638
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 141382651
morpholin-4-yl-[3-(3-phenyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141241384
[3-[3-(4-methyl-3-pyridinyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241343
tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156694635
(2,2-dimethylmorpholin-4-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141241494
1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241370
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241481
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone
CID 141241506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (CID 141241322) is tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc([C@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is LDPSRINKGXMBPL-CZSZKKDXSA-N. The full InChI is InChI=1S/C29H38F3N5O4/c1-28(2,3)41-27(39)37-10-4-5-25(37)24-16-23(33-34-24)21-15-20(19-6-8-22(9-7-19)29(30,31)32)17-36(18-21)26(38)35-11-13-40-14-12-35/h6-9,16,20-21,25H,4-5,10-15,17-18H2,1-3H3,(H,33,34)/t20-,21+,25+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 577.65 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 141241322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).