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

C29H38ClF3N4O — CID 171687341

IUPAC(2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)n1ccc(C2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2cccc(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C29H37F3N4O.ClH/c1-27(2,3)36-8-7-23(35-36)22-13-24(33-25(22)20-5-4-6-21(12-20)29(30,31)32)26(37)34-28-14-17-9-18(15-28)11-19(10-17)16-28;/h4-8,12,17-19,22,24-25,33H,9-11,13-16H2,1-3H3,(H,34,37);1H/t17?,18?,19?,22?,24-,25-,28?;/m0./s1
InChIKeyXQQRLRYVGDPVFE-WIJKQPGMSA-N
MW551.10 g/mol
LogP6.35
Rot. Bonds4

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

(2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 171687341) has the molecular formula C29H38ClF3N4O and a molecular weight of 551.10 g/mol. Its IUPAC name is (2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID171687341
Molecular FormulaC29H38ClF3N4O
Molecular Weight551.10 g/mol
Exact Mass550.27
IUPAC Name(2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)n1ccc(C2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2cccc(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C29H37F3N4O.ClH/c1-27(2,3)36-8-7-23(35-36)22-13-24(33-25(22)20-5-4-6-21(12-20)29(30,31)32)26(37)34-28-14-17-9-18(15-28)11-19(10-17)16-28;/h4-8,12,17-19,22,24-25,33H,9-11,13-16H2,1-3H3,(H,34,37);1H/t17?,18?,19?,22?,24-,25-,28?;/m0./s1
InChIKeyXQQRLRYVGDPVFE-WIJKQPGMSA-N
XLogP6.35
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.10
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110122930
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076088
(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
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076081
[(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 110122223
(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
trans-(1S,2S)-2-[3-(trifluoromethyl)phenyl]-N-(2,4,5-trimethylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 95620243
N-(1-adamantyl)-2,2-diphenylpropanamide
CID 10737199
N-(1-adamantyl)-2-phenylcyclopropane-1-carboxamide
CID 3328396

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride (CID 171687341) is (2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride is CC(C)(C)n1ccc(C2C[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)N[C@H]2c2cccc(C(F)(F)F)c2)n1.Cl.
What is the InChIKey of (2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is XQQRLRYVGDPVFE-WIJKQPGMSA-N. The full InChI is InChI=1S/C29H37F3N4O.ClH/c1-27(2,3)36-8-7-23(35-36)22-13-24(33-25(22)20-5-4-6-21(12-20)29(30,31)32)26(37)34-28-14-17-9-18(15-28)11-19(10-17)16-28;/h4-8,12,17-19,22,24-25,33H,9-11,13-16H2,1-3H3,(H,34,37);1H/t17?,18?,19?,22?,24-,25-,28?;/m0./s1.
What are the key properties of (2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 551.10 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 171687341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).