N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide

C31H40F3N5O2 — CID 140504489

IUPACN-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
SMILESCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(C3CCC(N)CC3)C2)C1
InChIInChI=1S/C31H40F3N5O2/c1-36(29(40)23-5-3-21(4-6-23)22-7-9-24(10-8-22)31(32,33)34)27-16-18-39(20-27)30(41)37(2)28-15-17-38(19-28)26-13-11-25(35)12-14-26/h3-10,25-28H,11-20,35H2,1-2H3
InChIKeyRKBDWVVEOAXJLQ-UHFFFAOYSA-N
MW571.69 g/mol
LogP4.91
Rot. Bonds5

About N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide

N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide (PubChem CID 140504489) has the molecular formula C31H40F3N5O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
PubChem CID140504489
Molecular FormulaC31H40F3N5O2
Molecular Weight571.69 g/mol
Exact Mass571.31
IUPAC NameN-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
SMILESCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(C3CCC(N)CC3)C2)C1
InChIInChI=1S/C31H40F3N5O2/c1-36(29(40)23-5-3-21(4-6-23)22-7-9-24(10-8-22)31(32,33)34)27-16-18-39(20-27)30(41)37(2)28-15-17-38(19-28)26-13-11-25(35)12-14-26/h3-10,25-28H,11-20,35H2,1-2H3
InChIKeyRKBDWVVEOAXJLQ-UHFFFAOYSA-N
XLogP4.91
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide (CID 140504489) is N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide is CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCN(C3CCC(N)CC3)C2)C1.
What is the InChIKey of N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide?
The InChIKey is RKBDWVVEOAXJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N5O2/c1-36(29(40)23-5-3-21(4-6-23)22-7-9-24(10-8-22)31(32,33)34)27-16-18-39(20-27)30(41)37(2)28-15-17-38(19-28)26-13-11-25(35)12-14-26/h3-10,25-28H,11-20,35H2,1-2H3.
What are the key properties of N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide?
N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide has a molecular weight of 571.69 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 140504489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).