N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide

C23H26ClF3N2O2 — CID 87630410

IUPACN-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide
SMILESCC(C)(C)N(O[C@H](c1ccc(Cl)cc1)c1ccccc1C(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C23H26ClF3N2O2/c1-22(2,3)29(21(30)28-14-6-7-15-28)31-20(16-10-12-17(24)13-11-16)18-8-4-5-9-19(18)23(25,26)27/h4-5,8-13,20H,6-7,14-15H2,1-3H3/t20-/m1/s1
InChIKeyLWQNMTCSIYTJBO-HXUWFJFHSA-N
MW454.92 g/mol
LogP6.70
Rot. Bonds4

About N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide

N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide (PubChem CID 87630410) has the molecular formula C23H26ClF3N2O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide
PubChem CID87630410
Molecular FormulaC23H26ClF3N2O2
Molecular Weight454.92 g/mol
Exact Mass454.16
IUPAC NameN-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide
SMILESCC(C)(C)N(O[C@H](c1ccc(Cl)cc1)c1ccccc1C(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C23H26ClF3N2O2/c1-22(2,3)29(21(30)28-14-6-7-15-28)31-20(16-10-12-17(24)13-11-16)18-8-4-5-9-19(18)23(25,26)27/h4-5,8-13,20H,6-7,14-15H2,1-3H3/t20-/m1/s1
InChIKeyLWQNMTCSIYTJBO-HXUWFJFHSA-N
XLogP6.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone
CID 62226867
N-tert-butyl-4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 44567377
3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
CID 68902464
N-tert-butyl-3-[(R)-(4-chlorophenyl)-[2-(1,1-difluoroethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 171493849
tert-butyl-[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]piperidin-1-yl]carbamic acid
CID 68947794
1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
CID 68906138
N-tert-butyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11292673
N-tert-butyl-3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carboxamide
CID 11235177
(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8636388
N-tert-butyl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11201815
N-tert-butyl-3-[[2-fluoro-4-(piperidine-1-carbonyl)phenyl]-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11376074
N-butan-2-yl-3-[(4-methylsulfanylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 11236328

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide?
The IUPAC name of N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide (CID 87630410) is N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide is CC(C)(C)N(O[C@H](c1ccc(Cl)cc1)c1ccccc1C(F)(F)F)C(=O)N1CCCC1.
What is the InChIKey of N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide?
The InChIKey is LWQNMTCSIYTJBO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26ClF3N2O2/c1-22(2,3)29(21(30)28-14-6-7-15-28)31-20(16-10-12-17(24)13-11-16)18-8-4-5-9-19(18)23(25,26)27/h4-5,8-13,20H,6-7,14-15H2,1-3H3/t20-/m1/s1.
What are the key properties of N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide?
N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide has a molecular weight of 454.92 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxamide is sourced from PubChem (CID 87630410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).