5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one

C28H35ClF3N3O2 — CID 67412678

IUPAC5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one
SMILESCC(=O)CCC(N1CCOCC1)N1C[C@H](c2cccc(Cl)c2)[C@H](N(C)Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C28H35ClF3N3O2/c1-20(36)6-11-27(34-12-14-37-15-13-34)35-18-25(22-4-3-5-24(29)16-22)26(19-35)33(2)17-21-7-9-23(10-8-21)28(30,31)32/h3-5,7-10,16,25-27H,6,11-15,17-19H2,1-2H3/t25-,26-,27?/m1/s1
InChIKeyOYHPZIBNRRYAHH-QMMNWOAZSA-N
MW538.05 g/mol
LogP5.29
Rot. Bonds9

About 5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one

5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one (PubChem CID 67412678) has the molecular formula C28H35ClF3N3O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one.

Molecular Properties

Compound Name5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one
PubChem CID67412678
Molecular FormulaC28H35ClF3N3O2
Molecular Weight538.05 g/mol
Exact Mass537.24
IUPAC Name5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one
SMILESCC(=O)CCC(N1CCOCC1)N1C[C@H](c2cccc(Cl)c2)[C@H](N(C)Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C28H35ClF3N3O2/c1-20(36)6-11-27(34-12-14-37-15-13-34)35-18-25(22-4-3-5-24(29)16-22)26(19-35)33(2)17-21-7-9-23(10-8-21)28(30,31)32/h3-5,7-10,16,25-27H,6,11-15,17-19H2,1-2H3/t25-,26-,27?/m1/s1
InChIKeyOYHPZIBNRRYAHH-QMMNWOAZSA-N
XLogP5.29
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one
CID 87389813
[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67398726
[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 59312442
[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-phenylmethanone
CID 59394810
1-(3-chlorobenzoyl)-N-methyl-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680412
N-benzyl-N-(1-morpholin-4-ylpropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 56500713
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one
CID 46209187
1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(methylamino)pentan-1-one
CID 75148839
[(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
(2S)-N-benzyl-2-(2,4-dichlorophenyl)-N-methyl-2-morpholin-4-ylacetamide
CID 95781081
(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 59312412
5-morpholin-4-yl-5-phenylpentan-2-one
CID 67114614

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one?
The IUPAC name of 5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one (CID 67412678) is 5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one.
What is the SMILES notation for 5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one?
The canonical SMILES for 5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one is CC(=O)CCC(N1CCOCC1)N1C[C@H](c2cccc(Cl)c2)[C@H](N(C)Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one?
The InChIKey is OYHPZIBNRRYAHH-QMMNWOAZSA-N. The full InChI is InChI=1S/C28H35ClF3N3O2/c1-20(36)6-11-27(34-12-14-37-15-13-34)35-18-25(22-4-3-5-24(29)16-22)26(19-35)33(2)17-21-7-9-23(10-8-21)28(30,31)32/h3-5,7-10,16,25-27H,6,11-15,17-19H2,1-2H3/t25-,26-,27?/m1/s1.
What are the key properties of 5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one?
5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one has a molecular weight of 538.05 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one is sourced from PubChem (CID 67412678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).