2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

C28H30ClF6N3O3 — CID 25057542

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClF6N3O3/c1-26(2,18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)24(39)36(3)23-16-38(25(40)37-8-10-41-11-9-37)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23H,8-11,15-16H2,1-3H3/t22-,23+/m0/s1
InChIKeyBUDJKJRFWRMKLB-XZOQPEGZSA-N
MW606.01 g/mol
LogP6.03
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 25057542) has the molecular formula C28H30ClF6N3O3 and a molecular weight of 606.01 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID25057542
Molecular FormulaC28H30ClF6N3O3
Molecular Weight606.01 g/mol
Exact Mass605.19
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClF6N3O3/c1-26(2,18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)24(39)36(3)23-16-38(25(40)37-8-10-41-11-9-37)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23H,8-11,15-16H2,1-3H3/t22-,23+/m0/s1
InChIKeyBUDJKJRFWRMKLB-XZOQPEGZSA-N
XLogP6.03
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.01
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 25057542) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is BUDJKJRFWRMKLB-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H30ClF6N3O3/c1-26(2,18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)24(39)36(3)23-16-38(25(40)37-8-10-41-11-9-37)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23H,8-11,15-16H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 606.01 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 25057542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).