(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C26H26F6N4O2 — CID 110076088

IUPAC(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)n1ccc(C2C[C@@H](C(=O)Nc3cccc(OC(F)(F)F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H26F6N4O2/c1-24(2,3)36-11-10-20(35-36)19-14-21(34-22(19)15-6-4-7-16(12-15)25(27,28)29)23(37)33-17-8-5-9-18(13-17)38-26(30,31)32/h4-13,19,21-22,34H,14H2,1-3H3,(H,33,37)/t19?,21-,22-/m0/s1
InChIKeyKIRIQOHAINROTD-GFUWAVFVSA-N
MW540.51 g/mol
LogP6.38
Rot. Bonds5

About (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 110076088) has the molecular formula C26H26F6N4O2 and a molecular weight of 540.51 g/mol. Its IUPAC name is (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID110076088
Molecular FormulaC26H26F6N4O2
Molecular Weight540.51 g/mol
Exact Mass540.20
IUPAC Name(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)n1ccc(C2C[C@@H](C(=O)Nc3cccc(OC(F)(F)F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H26F6N4O2/c1-24(2,3)36-11-10-20(35-36)19-14-21(34-22(19)15-6-4-7-16(12-15)25(27,28)29)23(37)33-17-8-5-9-18(13-17)38-26(30,31)32/h4-13,19,21-22,34H,14H2,1-3H3,(H,33,37)/t19?,21-,22-/m0/s1
InChIKeyKIRIQOHAINROTD-GFUWAVFVSA-N
XLogP6.38
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 129458909
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076086
(2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 171687341
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076081
(4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone
CID 110122928
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 171687339
4-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 43120856
(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 125015363
4-methyl-N-[3-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
CID 114422692
N-[3-(trifluoromethoxy)phenyl]morpholine-3-carboxamide;hydrochloride
CID 119703130
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
5-(4-ethoxyphenyl)-N-[3-(trifluoromethoxy)phenyl]pyrazolidine-3-carboxamide
CID 75234301

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 110076088) is (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is CC(C)(C)n1ccc(C2C[C@@H](C(=O)Nc3cccc(OC(F)(F)F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is KIRIQOHAINROTD-GFUWAVFVSA-N. The full InChI is InChI=1S/C26H26F6N4O2/c1-24(2,3)36-11-10-20(35-36)19-14-21(34-22(19)15-6-4-7-16(12-15)25(27,28)29)23(37)33-17-8-5-9-18(13-17)38-26(30,31)32/h4-13,19,21-22,34H,14H2,1-3H3,(H,33,37)/t19?,21-,22-/m0/s1.
What are the key properties of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 540.51 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110076088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).