(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide

C22H30ClF2N3O3 — CID 10139278

IUPAC(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
SMILESNC(c1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)C1CCCCC1)C(F)F
InChIInChI=1S/C22H30ClF2N3O3/c23-15-8-9-16(18(26)20(24)25)14(11-15)12-27-21(30)17-7-4-10-28(17)22(31)19(29)13-5-2-1-3-6-13/h8-9,11,13,17-20,29H,1-7,10,12,26H2,(H,27,30)/t17-,18?,19-/m0/s1
InChIKeyWZEKQWDITTYETM-JVUMBYKBSA-N
MW457.95 g/mol
LogP3.15
Rot. Bonds7

About (2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide (PubChem CID 10139278) has the molecular formula C22H30ClF2N3O3 and a molecular weight of 457.95 g/mol. Its IUPAC name is (2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
PubChem CID10139278
Molecular FormulaC22H30ClF2N3O3
Molecular Weight457.95 g/mol
Exact Mass457.19
IUPAC Name(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
SMILESNC(c1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)C1CCCCC1)C(F)F
InChIInChI=1S/C22H30ClF2N3O3/c23-15-8-9-16(18(26)20(24)25)14(11-15)12-27-21(30)17-7-4-10-28(17)22(31)19(29)13-5-2-1-3-6-13/h8-9,11,13,17-20,29H,1-7,10,12,26H2,(H,27,30)/t17-,18?,19-/m0/s1
InChIKeyWZEKQWDITTYETM-JVUMBYKBSA-N
XLogP3.15
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide (CID 10139278) is (2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide is NC(c1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)C1CCCCC1)C(F)F.
What is the InChIKey of (2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide?
The InChIKey is WZEKQWDITTYETM-JVUMBYKBSA-N. The full InChI is InChI=1S/C22H30ClF2N3O3/c23-15-8-9-16(18(26)20(24)25)14(11-15)12-27-21(30)17-7-4-10-28(17)22(31)19(29)13-5-2-1-3-6-13/h8-9,11,13,17-20,29H,1-7,10,12,26H2,(H,27,30)/t17-,18?,19-/m0/s1.
What are the key properties of (2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide has a molecular weight of 457.95 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10139278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).