2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide

C29H34F6N4O4S — CID 52947688

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C29H34F6N4O4S/c1-27(2,20-14-21(28(30,31)32)16-22(15-20)29(33,34)35)25(40)36(3)24-18-38(17-23(24)19-8-6-5-7-9-19)26(41)37-10-12-39(13-11-37)44(4,42)43/h5-9,14-16,23-24H,10-13,17-18H2,1-4H3/t23-,24+/m1/s1
InChIKeyOODKXOYCJOQMHH-RPWUZVMVSA-N
MW648.67 g/mol
LogP4.63
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide (PubChem CID 52947688) has the molecular formula C29H34F6N4O4S and a molecular weight of 648.67 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide
PubChem CID52947688
Molecular FormulaC29H34F6N4O4S
Molecular Weight648.67 g/mol
Exact Mass648.22
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C29H34F6N4O4S/c1-27(2,20-14-21(28(30,31)32)16-22(15-20)29(33,34)35)25(40)36(3)24-18-38(17-23(24)19-8-6-5-7-9-19)26(41)37-10-12-39(13-11-37)44(4,42)43/h5-9,14-16,23-24H,10-13,17-18H2,1-4H3/t23-,24+/m1/s1
InChIKeyOODKXOYCJOQMHH-RPWUZVMVSA-N
XLogP4.63
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.67
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide (CID 52947688) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide?
The InChIKey is OODKXOYCJOQMHH-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H34F6N4O4S/c1-27(2,20-14-21(28(30,31)32)16-22(15-20)29(33,34)35)25(40)36(3)24-18-38(17-23(24)19-8-6-5-7-9-19)26(41)37-10-12-39(13-11-37)44(4,42)43/h5-9,14-16,23-24H,10-13,17-18H2,1-4H3/t23-,24+/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide has a molecular weight of 648.67 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 52947688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).