[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C29H37ClF3N5O — CID 45488493

IUPAC[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCN1CCC(N[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3Cl)C2)CC1
InChIInChI=1S/C29H37ClF3N5O/c1-35-11-9-23(10-12-35)34-24-18-27(38(20-24)19-21-5-2-3-8-26(21)30)28(39)37-15-13-36(14-16-37)25-7-4-6-22(17-25)29(31,32)33/h2-8,17,23-24,27,34H,9-16,18-20H2,1H3/t24-,27+/m1/s1
InChIKeyIOTUYZQLOOYWHP-SQHAQQRYSA-N
MW564.10 g/mol
LogP4.33
Rot. Bonds6

About [(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 45488493) has the molecular formula C29H37ClF3N5O and a molecular weight of 564.10 g/mol. Its IUPAC name is [(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID45488493
Molecular FormulaC29H37ClF3N5O
Molecular Weight564.10 g/mol
Exact Mass563.26
IUPAC Name[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCN1CCC(N[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3Cl)C2)CC1
InChIInChI=1S/C29H37ClF3N5O/c1-35-11-9-23(10-12-35)34-24-18-27(38(20-24)19-21-5-2-3-8-26(21)30)28(39)37-15-13-36(14-16-37)25-7-4-6-22(17-25)29(31,32)33/h2-8,17,23-24,27,34H,9-16,18-20H2,1H3/t24-,27+/m1/s1
InChIKeyIOTUYZQLOOYWHP-SQHAQQRYSA-N
XLogP4.33
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.10
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 45205381
[(2S,4S)-4-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 118759697
[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 129171652
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate
CID 91452029
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate;propane
CID 143164079
5-[(2-chlorophenyl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46169273
4-benzyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]morpholin-3-one
CID 56766000
[1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 141221708
[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 87440579
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(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) is [(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CN1CCC(N[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3Cl)C2)CC1.
What is the InChIKey of [(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is IOTUYZQLOOYWHP-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H37ClF3N5O/c1-35-11-9-23(10-12-35)34-24-18-27(38(20-24)19-21-5-2-3-8-26(21)30)28(39)37-15-13-36(14-16-37)25-7-4-6-22(17-25)29(31,32)33/h2-8,17,23-24,27,34H,9-16,18-20H2,1H3/t24-,27+/m1/s1.
What are the key properties of [(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 564.10 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(1-methylpiperidin-4-yl)amino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 45488493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).