(2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

About (2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

(2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105459) has the molecular formula C27H36F3N5O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is (2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name	(2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID	129105459
Molecular Formula	C27H36F3N5O2
Molecular Weight	519.61 g/mol
Exact Mass	519.28
IUPAC Name	(2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILES	C[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCN(C)[C@@H]1C[C@H](CO)N(Cc2ccccc2)C1
InChI	InChI=1S/C27H36F3N5O2/c1-19-15-33(21-13-24(28)26(30)25(29)14-21)10-11-35(19)27(37)31-8-9-32(2)22-12-23(18-36)34(17-22)16-20-6-4-3-5-7-20/h3-7,13-14,19,22-23,36H,8-12,15-18H2,1-2H3,(H,31,37)/t19-,22-,23-/m1/s1
InChIKey	JAWZBESUIHPEIN-UEVCKROQSA-N
XLogP	2.89
TPSA	62.29 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?

The IUPAC name of (2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105459) is (2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?

The canonical SMILES for (2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is C[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCN(C)[C@@H]1C[C@H](CO)N(Cc2ccccc2)C1.

What is the InChIKey of (2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?

The InChIKey is JAWZBESUIHPEIN-UEVCKROQSA-N. The full InChI is InChI=1S/C27H36F3N5O2/c1-19-15-33(21-13-24(28)26(30)25(29)14-21)10-11-35(19)27(37)31-8-9-32(2)22-12-23(18-36)34(17-22)16-20-6-4-3-5-7-20/h3-7,13-14,19,22-23,36H,8-12,15-18H2,1-2H3,(H,31,37)/t19-,22-,23-/m1/s1.

What are the key properties of (2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?

(2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[[(3R,5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-methylamino]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).