3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide

C29H32F2N4O3 — CID 90160002

IUPAC3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(CF)c1)N[C@@H]1CCN(C2CCC(F)(c3ccc(-c4ncco4)cc3)CC2)C1
InChIInChI=1S/C29H32F2N4O3/c30-17-20-2-1-3-22(16-20)27(37)33-18-26(36)34-24-10-14-35(19-24)25-8-11-29(31,12-9-25)23-6-4-21(5-7-23)28-32-13-15-38-28/h1-7,13,15-16,24-25H,8-12,14,17-19H2,(H,33,37)(H,34,36)/t24-,25?,29?/m1/s1
InChIKeyDIACCXGACYFGGM-XNORXSBBSA-N
MW522.60 g/mol
LogP4.54
Rot. Bonds8

About 3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide

3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide (PubChem CID 90160002) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
PubChem CID90160002
Molecular FormulaC29H32F2N4O3
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(CF)c1)N[C@@H]1CCN(C2CCC(F)(c3ccc(-c4ncco4)cc3)CC2)C1
InChIInChI=1S/C29H32F2N4O3/c30-17-20-2-1-3-22(16-20)27(37)33-18-26(36)34-24-10-14-35(19-24)25-8-11-29(31,12-9-25)23-6-4-21(5-7-23)28-32-13-15-38-28/h1-7,13,15-16,24-25H,8-12,14,17-19H2,(H,33,37)(H,34,36)/t24-,25?,29?/m1/s1
InChIKeyDIACCXGACYFGGM-XNORXSBBSA-N
XLogP4.54
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-1-(4-(4-(3-(2-Cyclohexylethyl)phenyl)oxazol-2-yl)benzoyl)pyrrolidine-2-carboximidamide Hydrochloride
CID 53248014
(1R,2R,3R)-N-hydroxy-2-[4-(1,3-oxazol-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
CID 60148788
CID 67143487
CID 67143487
(9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
CID 146048094
(5R,14R)-5-amino-5-methyl-19-(1,3-oxazol-2-yl)-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7,9,11(22),17(21),18-hexaene-4,16-dione
CID 44441742
(2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride
CID 53248013
US10087191, Example 54
CID 124148482
N-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-(1,3-oxazol-2-yl)benzamide
CID 25169508
US10519118, Example 172
CID 122488640
2,2'-(1,4-Phenylene)bis(1,3-oxazole)
CID 14534884
US10519118, Example 21
CID 122488642
(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
CID 166612078

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide (CID 90160002) is 3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(CF)c1)N[C@@H]1CCN(C2CCC(F)(c3ccc(-c4ncco4)cc3)CC2)C1.
What is the InChIKey of 3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is DIACCXGACYFGGM-XNORXSBBSA-N. The full InChI is InChI=1S/C29H32F2N4O3/c30-17-20-2-1-3-22(16-20)27(37)33-18-26(36)34-24-10-14-35(19-24)25-8-11-29(31,12-9-25)23-6-4-21(5-7-23)28-32-13-15-38-28/h1-7,13,15-16,24-25H,8-12,14,17-19H2,(H,33,37)(H,34,36)/t24-,25?,29?/m1/s1.
What are the key properties of 3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 522.60 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-N-[2-[[(3R)-1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 90160002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).