[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone

C28H22Cl2F4N4O2 — CID 87313863

IUPAC[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(=O)c2ccc(-c3nnco3)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H22Cl2F4N4O2/c1-37(12-16-2-8-21(24(31)10-16)28(32,33)34)25-14-38(13-20(25)19-7-9-22(29)23(30)11-19)27(39)18-5-3-17(4-6-18)26-36-35-15-40-26/h2-11,15,20,25H,12-14H2,1H3/t20-,25-/m1/s1
InChIKeyDCJVTIDPUMPOQO-CJFMBICVSA-N
MW593.41 g/mol
LogP6.94
Rot. Bonds6

About [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone (PubChem CID 87313863) has the molecular formula C28H22Cl2F4N4O2 and a molecular weight of 593.41 g/mol. Its IUPAC name is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
PubChem CID87313863
Molecular FormulaC28H22Cl2F4N4O2
Molecular Weight593.41 g/mol
Exact Mass592.11
IUPAC Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(=O)c2ccc(-c3nnco3)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H22Cl2F4N4O2/c1-37(12-16-2-8-21(24(31)10-16)28(32,33)34)25-14-38(13-20(25)19-7-9-22(29)23(30)11-19)27(39)18-5-3-17(4-6-18)26-36-35-15-40-26/h2-11,15,20,25H,12-14H2,1H3/t20-,25-/m1/s1
InChIKeyDCJVTIDPUMPOQO-CJFMBICVSA-N
XLogP6.94
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.41
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 143971883
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87314139
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 59394860
2H-benzotriazol-5-yl-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 59394863
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 45280689
5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 45280741
(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 59312412
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 45280738
4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
CID 45280523
[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 143971867
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 59394844

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone?
The IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone (CID 87313863) is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(=O)c2ccc(-c3nnco3)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone?
The InChIKey is DCJVTIDPUMPOQO-CJFMBICVSA-N. The full InChI is InChI=1S/C28H22Cl2F4N4O2/c1-37(12-16-2-8-21(24(31)10-16)28(32,33)34)25-14-38(13-20(25)19-7-9-22(29)23(30)11-19)27(39)18-5-3-17(4-6-18)26-36-35-15-40-26/h2-11,15,20,25H,12-14H2,1H3/t20-,25-/m1/s1.
What are the key properties of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone?
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone has a molecular weight of 593.41 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 87313863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).