[(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C27H32F6N4O3S — CID 52946937

IUPAC[(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(CCc1cc(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/C27H32F6N4O3S/c1-34(9-8-19-14-21(26(28,29)30)16-22(15-19)27(31,32)33)24-18-36(17-23(24)20-6-4-3-5-7-20)25(38)35-10-12-37(13-11-35)41(2,39)40/h3-7,14-16,23-24H,8-13,17-18H2,1-2H3/t23-,24+/m1/s1
InChIKeyXFNGGGRKROIDIL-RPWUZVMVSA-N
MW606.63 g/mol
LogP4.36
Rot. Bonds6

About [(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 52946937) has the molecular formula C27H32F6N4O3S and a molecular weight of 606.63 g/mol. Its IUPAC name is [(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID52946937
Molecular FormulaC27H32F6N4O3S
Molecular Weight606.63 g/mol
Exact Mass606.21
IUPAC Name[(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(CCc1cc(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/C27H32F6N4O3S/c1-34(9-8-19-14-21(26(28,29)30)16-22(15-19)27(31,32)33)24-18-36(17-23(24)20-6-4-3-5-7-20)25(38)35-10-12-37(13-11-35)41(2,39)40/h3-7,14-16,23-24H,8-13,17-18H2,1-2H3/t23-,24+/m1/s1
InChIKeyXFNGGGRKROIDIL-RPWUZVMVSA-N
XLogP4.36
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 52946937) is [(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(CCc1cc(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 [(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is XFNGGGRKROIDIL-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H32F6N4O3S/c1-34(9-8-19-14-21(26(28,29)30)16-22(15-19)27(31,32)33)24-18-36(17-23(24)20-6-4-3-5-7-20)25(38)35-10-12-37(13-11-35)41(2,39)40/h3-7,14-16,23-24H,8-13,17-18H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of [(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 606.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 52946937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).