4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide

C29H35Cl2F4N5O2 — CID 46209072

IUPAC4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C29H35Cl2F4N5O2/c1-4-37(5-2)27(41)38-10-12-39(13-11-38)28(42)40-17-21(20-7-9-23(30)24(31)15-20)26(18-40)36(3)16-19-6-8-22(25(32)14-19)29(33,34)35/h6-9,14-15,21,26H,4-5,10-13,16-18H2,1-3H3/t21-,26+/m1/s1
InChIKeyZFCQWYFSDPLGBN-RLWLMLJZSA-N
MW632.53 g/mol
LogP6.25
Rot. Bonds6

About 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide

4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide (PubChem CID 46209072) has the molecular formula C29H35Cl2F4N5O2 and a molecular weight of 632.53 g/mol. Its IUPAC name is 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide
PubChem CID46209072
Molecular FormulaC29H35Cl2F4N5O2
Molecular Weight632.53 g/mol
Exact Mass631.21
IUPAC Name4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C29H35Cl2F4N5O2/c1-4-37(5-2)27(41)38-10-12-39(13-11-38)28(42)40-17-21(20-7-9-23(30)24(31)15-20)26(18-40)36(3)16-19-6-8-22(25(32)14-19)29(33,34)35/h6-9,14-15,21,26H,4-5,10-13,16-18H2,1-3H3/t21-,26+/m1/s1
InChIKeyZFCQWYFSDPLGBN-RLWLMLJZSA-N
XLogP6.25
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide (CID 46209072) is 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1.
What is the InChIKey of 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide?
The InChIKey is ZFCQWYFSDPLGBN-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H35Cl2F4N5O2/c1-4-37(5-2)27(41)38-10-12-39(13-11-38)28(42)40-17-21(20-7-9-23(30)24(31)15-20)26(18-40)36(3)16-19-6-8-22(25(32)14-19)29(33,34)35/h6-9,14-15,21,26H,4-5,10-13,16-18H2,1-3H3/t21-,26+/m1/s1.
What are the key properties of 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide?
4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 632.53 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 46209072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).