N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C22H28F3N3O4 — CID 67005103

IUPACN-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESC=CCO[C@@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3N3O4/c1-2-8-32-19-14-28(17-6-9-31-10-7-17)13-18(19)27-20(29)12-26-21(30)15-4-3-5-16(11-15)22(23,24)25/h2-5,11,17-19H,1,6-10,12-14H2,(H,26,30)(H,27,29)/t18-,19+/m0/s1
InChIKeyXSVRCTTUNHKLMX-RBUKOAKNSA-N
MW455.48 g/mol
LogP1.99
Rot. Bonds8

About N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 67005103) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID67005103
Molecular FormulaC22H28F3N3O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC NameN-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESC=CCO[C@@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3N3O4/c1-2-8-32-19-14-28(17-6-9-31-10-7-17)13-18(19)27-20(29)12-26-21(30)15-4-3-5-16(11-15)22(23,24)25/h2-5,11,17-19H,1,6-10,12-14H2,(H,26,30)(H,27,29)/t18-,19+/m0/s1
InChIKeyXSVRCTTUNHKLMX-RBUKOAKNSA-N
XLogP1.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 76618916
3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid
CID 77190361
N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 77190320
N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67004650
N-[2-[[1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67288924
N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66786978
N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10371850
N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365279
N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 66787294
N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787344
N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787740
N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10030662

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 67005103) is N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is C=CCO[C@@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XSVRCTTUNHKLMX-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H28F3N3O4/c1-2-8-32-19-14-28(17-6-9-31-10-7-17)13-18(19)27-20(29)12-26-21(30)15-4-3-5-16(11-15)22(23,24)25/h2-5,11,17-19H,1,6-10,12-14H2,(H,26,30)(H,27,29)/t18-,19+/m0/s1.
What are the key properties of N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 455.48 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67005103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).