[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C33H39F3N4O2 — CID 45205381

IUPAC[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3)C2)c(C)c1C
InChIInChI=1S/C33H39F3N4O2/c1-23-24(2)31(42-3)13-12-26(23)20-37-28-19-30(40(22-28)21-25-8-5-4-6-9-25)32(41)39-16-14-38(15-17-39)29-11-7-10-27(18-29)33(34,35)36/h4-13,18,28,30,37H,14-17,19-22H2,1-3H3/t28-,30+/m1/s1
InChIKeyJFKKAIYDNIVRQS-DGPALRBDSA-N
MW580.70 g/mol
LogP5.41
Rot. Bonds8

About [(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 45205381) has the molecular formula C33H39F3N4O2 and a molecular weight of 580.70 g/mol. Its IUPAC name is [(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID45205381
Molecular FormulaC33H39F3N4O2
Molecular Weight580.70 g/mol
Exact Mass580.30
IUPAC Name[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3)C2)c(C)c1C
InChIInChI=1S/C33H39F3N4O2/c1-23-24(2)31(42-3)13-12-26(23)20-37-28-19-30(40(22-28)21-25-8-5-4-6-9-25)32(41)39-16-14-38(15-17-39)29-11-7-10-27(18-29)33(34,35)36/h4-13,18,28,30,37H,14-17,19-22H2,1-3H3/t28-,30+/m1/s1
InChIKeyJFKKAIYDNIVRQS-DGPALRBDSA-N
XLogP5.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 67548837
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 67548030
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 67547787
[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 45488493
4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde
CID 142702502
[(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 118759697
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 87440579
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
[(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45243305
2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 25119967
4-benzyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]morpholin-3-one
CID 56766000

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 45205381) is [(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1ccc(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3)C2)c(C)c1C.
What is the InChIKey of [(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is JFKKAIYDNIVRQS-DGPALRBDSA-N. The full InChI is InChI=1S/C33H39F3N4O2/c1-23-24(2)31(42-3)13-12-26(23)20-37-28-19-30(40(22-28)21-25-8-5-4-6-9-25)32(41)39-16-14-38(15-17-39)29-11-7-10-27(18-29)33(34,35)36/h4-13,18,28,30,37H,14-17,19-22H2,1-3H3/t28-,30+/m1/s1.
What are the key properties of [(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 580.70 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 45205381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).